Tetraniliprole_CONF232_water

Title:	Tetraniliprole_CONF232_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347868
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H16ClF3N10O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Tetraniliprole_CONF232_water
Cl	1.152349	-3.126185	-0.141124
F	-6.244408	3.114658	1.285250
F	-6.798144	1.886652	2.971304
F	-4.954632	2.990910	3.000513
O	0.929120	3.275898	-0.219535
O	1.261512	1.304063	-3.377841
N	0.328993	-0.173161	0.298457
N	2.539473	1.813303	-0.756389
N	-0.821185	-0.835330	0.242130
N	-3.959606	-0.025524	0.393375
N	1.938041	0.188086	1.900877
N	-4.361095	1.206128	0.517979
N	-4.386754	-0.822307	1.329959
N	0.337470	-0.724044	-3.047559
N	-5.114625	-0.106769	2.119254
N	5.230506	-4.201122	-2.165728
C	0.237634	1.058809	-0.282636
C	-1.658026	-0.045860	-0.397298
C	3.095129	0.583528	-1.123335
C	-1.049385	1.171200	-0.737610
C	-3.058789	-0.473246	-0.662293
C	1.268099	2.119466	-0.408205
C	4.320153	0.233850	-0.535152
C	2.478586	-0.259101	-2.058998
C	1.398306	-0.677795	1.067784
C	4.867914	-1.002713	-0.830066
C	3.044787	-1.495214	-2.331433
C	4.226636	-1.871832	-1.706408
C	5.039464	1.173050	0.382086
C	1.298176	0.185715	-2.873305
C	1.841243	-1.993712	0.953867
C	2.905000	-2.392586	1.746308
C	-5.084435	1.122429	1.606570
C	2.963377	-0.194589	2.648607
C	3.479477	-1.477590	2.609866
C	4.784335	-3.155742	-1.967716
C	-5.778663	2.288724	2.219339
C	-0.861953	-0.442892	-3.802303
H	-1.480120	1.998156	-1.277543
H	-3.140224	-1.556423	-0.703416
H	-3.423195	-0.063365	-1.601726
H	3.185819	2.588999	-0.664354
H	5.797697	-1.298836	-0.362086
H	2.589524	-2.160901	-3.052202
H	4.386036	1.601059	1.140672
H	5.855691	0.664385	0.890452
H	5.469515	2.007857	-0.177191
H	3.283791	-3.403281	1.678439
H	0.367229	-1.578061	-2.513367
H	3.380845	0.550879	3.312656
H	4.312395	-1.756853	3.238563
H	-1.534405	-1.289141	-3.701437
H	-0.643864	-0.304504	-4.861006
H	-1.370984	0.448675	-3.436182

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C31	1.719324
F2	C37	1.331018
F3	C37	1.329080
F4	C37	1.335037
O5	C22	1.219770
O6	C30	1.227438
N7	N9	1.328364
N7	C17	1.365198
N7	C25	1.410656
N8	C22	1.353277
N8	H42	1.013873
N8	C19	1.398481
N9	C18	1.316220
N10	N12	1.301417
N10	C21	1.458205
N10	N13	1.301733
N11	C34	1.325464
N11	C25	1.317235
N12	C33	1.309678
N13	N15	1.290263
N14	H49	1.007766
N14	C38	1.444749
N14	C30	1.334534
N15	C33	1.332173
N16	C36	1.153732
C17	C22	1.484122
C17	C20	1.369690
C18	C20	1.402673
C18	C21	1.488294
C19	C24	1.402004
C19	C23	1.403181
C20	H39	1.077458
C21	H40	1.087012
C21	H41	1.087809
C23	C29	1.496940
C23	C26	1.384234
C24	C30	1.501441
C24	C27	1.386643
C25	C31	1.393129
C26	H43	1.082216
C26	C28	1.390892
C27	C28	1.388980
C27	H44	1.081624
C28	C36	1.423986
C29	H45	1.088858
C29	H46	1.087843
C29	H47	1.092995
C31	C32	1.385151
C32	H48	1.081477
C32	C35	1.383103
C33	C37	1.489189
C34	H50	1.082111
C34	C35	1.383456
C35	H51	1.080278
C38	H53	1.089755
C38	H52	1.085589
C38	H54	1.089977

Solvation input


CPCM Dielectric	-0.08240058Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2305.86311376	Eh
Nuclear Repulsion	4615.21272933	Eh
Electronic Energy	-6921.07584308	Eh
One Electron Energy	-12340.77316405	Eh
Two Electron Energy	5419.69732097	Eh
Potential Energy	-4604.04670401	Eh
Kinetic Energy	2298.18359025	Eh
Virial Ratio	2.00334156
Dispersion correction	-0.041463938	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.42238	-37.74685	2.67554
y	-6.34293	4.45167	-1.89126
z	-17.86349	17.71259	-0.15090
μ [Debye]			8.33699

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2305.86311376	Eh
Final Single Point Energy	-2305.90457769
CPCM Dielectric	-0.08240058	Eh
Nuclear Repulsion	4615.21272933	Eh
Dispersion correction	-0.041463938	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License