Tetraniliprole_CONF4_water

Title:	Tetraniliprole_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347863
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_CONF4_water
Cl	0.370210	-1.847778	1.709692
F	-4.404362	-1.536861	-1.370870
F	-3.951601	-2.265149	0.607224
F	-5.901916	-1.462601	0.168826
O	2.199918	3.787240	-0.767356
O	-1.246413	0.131805	-1.155995
N	0.972495	1.157872	1.245437
N	2.517774	1.683039	-1.474060
N	-0.120869	1.116469	1.996900
N	-3.199851	1.547737	1.270749
N	3.236600	0.898937	1.552230
N	-3.335307	0.255152	1.340060
N	-3.836801	2.096652	0.276215
N	-0.246366	1.470947	-2.658582
N	-4.444348	1.142498	-0.343946
N	1.791013	-4.997280	-1.104236
C	0.936226	2.185989	0.348690
C	-0.884043	2.100422	1.573236
C	2.325313	0.294790	-1.514957
C	-0.259673	2.823441	0.545907
C	-2.260461	2.286021	2.106773
C	1.946937	2.600191	-0.654885
C	3.476004	-0.509914	-1.485897
C	1.047861	-0.275271	-1.595390
C	2.060030	0.306618	1.528874
C	3.320590	-1.882912	-1.426633
C	0.919887	-1.653583	-1.507671
C	2.049806	-2.451142	-1.408693
C	4.847260	0.091225	-1.515464
C	-0.239905	0.479735	-1.768956
C	1.894381	-1.057508	1.765706
C	3.027458	-1.810671	2.025921
C	-4.117646	0.032152	0.316632
C	4.318361	0.170338	1.789239
C	4.263258	-1.189219	2.039049
C	1.904795	-3.858508	-1.249991
C	-4.596933	-1.321599	-0.070176
C	-1.425513	2.268793	-2.904903
H	-0.647605	3.666706	-0.001721
H	-2.562660	3.329734	2.085190
H	-2.357296	1.914042	3.123945
H	3.285268	2.050336	-2.025463
H	4.195555	-2.516586	-1.365704
H	-0.060233	-2.109302	-1.529289
H	4.965414	0.903102	-0.799333
H	5.601274	-0.661648	-1.296153
H	5.070633	0.502580	-2.503100
H	2.941142	-2.873642	2.205688
H	0.590701	1.685642	-3.176114
H	5.263737	0.696832	1.790414
H	5.164103	-1.751784	2.236813
H	-1.838620	2.664634	-1.978055
H	-2.203145	1.698128	-3.412531
H	-1.145633	3.105045	-3.537503

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	1.717778
F2	C37	1.332376
F3	C37	1.328763
F4	C37	1.334160
O5	C22	1.218907
O6	C30	1.228753
N7	C17	1.364733
N7	C25	1.409859
N7	N9	1.327349
N8	C22	1.355755
N8	H42	1.013903
N8	C19	1.402123
N9	C18	1.315329
N10	N13	1.302348
N10	C21	1.458236
N10	N12	1.301510
N11	C34	1.325608
N11	C25	1.317461
N12	C33	1.307359
N13	N15	1.290009
N14	H49	1.007281
N14	C38	1.444860
N14	C30	1.331907
N15	C33	1.332654
N16	C36	1.153686
C17	C22	1.483328
C17	C20	1.369458
C18	C21	1.487829
C18	C20	1.402854
C19	C23	1.404451
C19	C24	1.401186
C20	H39	1.077721
C21	H41	1.087375
C21	H40	1.086797
C23	C29	1.497526
C23	C26	1.383036
C24	C30	1.502831
C24	C27	1.387017
C25	C31	1.394406
C26	C28	1.392156
C26	H43	1.082044
C27	H44	1.081102
C27	C28	1.386584
C28	C36	1.423690
C29	H45	1.089013
C29	H47	1.092947
C29	H46	1.087866
C31	C32	1.385218
C32	C35	1.383321
C32	H48	1.081515
C33	C37	1.487272
C34	H50	1.082097
C34	C35	1.383415
C35	H51	1.080329
C38	H54	1.085280
C38	H52	1.089217
C38	H53	1.089980

Solvation input


CPCM Dielectric	-0.08189111Eh
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	-2305.86250390	Eh
Nuclear Repulsion	4843.04074977	Eh
Electronic Energy	-7148.90325368	Eh
One Electron Energy	-12800.22196867	Eh
Two Electron Energy	5651.31871500	Eh
Potential Energy	-4604.06627824	Eh
Kinetic Energy	2298.20377433	Eh
Virial Ratio	2.00333248
Dispersion correction	-0.044146789	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.62123	-32.76916	4.85207
y	19.10736	-17.23129	1.87607
z	-11.33213	10.53147	-0.80066
μ [Debye]			13.37847

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2305.8625039	Eh
Final Single Point Energy	-2305.90665069
CPCM Dielectric	-0.08189111	Eh
Nuclear Repulsion	4843.04074977	Eh
Dispersion correction	-0.044146789	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License