Cyclaniliprole_CONF96_water

Title:	Cyclaniliprole_CONF96_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347989
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H17Br2Cl2N5O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Cyclaniliprole_CONF96_water
Br	-2.688852	1.293202	2.036059
Br	5.094815	-1.444010	0.500737
Cl	-6.365895	-1.003401	-1.316596
Cl	0.785915	1.784729	3.160488
O	-0.749090	-3.294868	-0.535132
O	-0.416346	1.393444	-0.336255
N	-1.390058	-2.804902	-2.650123
N	-0.776865	-0.657094	0.566754
N	2.289318	1.234910	0.620158
N	3.562448	0.854889	0.687248
N	2.381435	3.461623	-0.040494
C	0.829080	-3.030640	-3.717058
C	0.840326	-1.707364	-4.415209
C	1.379848	-1.828467	-3.020829
C	-0.471142	-3.707313	-3.322869
C	-1.151812	-4.313943	-4.539139
C	-1.453430	-2.671183	-1.324874
C	-2.478477	-1.697353	-0.821084
C	-2.116139	-0.756154	0.147402
C	-3.788248	-1.779965	-1.269610
C	-3.099395	0.084581	0.662689
C	-4.736496	-0.911649	-0.755861
C	-4.409697	0.020353	0.211607
C	0.002682	0.379265	0.190576
C	1.447216	0.187662	0.440299
C	2.227465	-0.939740	0.370985
C	1.958126	2.593182	0.850417
C	3.529240	-0.446471	0.525421
C	1.250319	2.954925	1.990351
C	0.938591	4.290861	2.175992
C	2.101853	4.744455	0.147597
C	1.372480	5.203851	1.231597
H	1.566393	-3.747288	-4.063721
H	1.535752	-1.565035	-5.232162
H	-0.101292	-1.185308	-4.542644
H	0.806940	-1.369588	-2.224727
H	2.451267	-1.776690	-2.873924
H	-0.238706	-4.508364	-2.619968
H	-1.431198	-3.543574	-5.260341
H	-2.049041	-4.867066	-4.261197
H	-0.473748	-5.005999	-5.038005
H	-1.970142	-2.213120	-3.228140
H	-4.070155	-2.517883	-2.008430
H	-0.338661	-1.499471	0.913611
H	-5.169060	0.677666	0.612367
H	1.910010	-1.954227	0.191818
H	0.380938	4.610798	3.045526
H	2.470278	5.434074	-0.600327
H	1.153510	6.256438	1.339660

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Br1	C21	1.874955
Br2	C28	1.856534
Cl3	C22	1.725625
Cl4	C29	1.718793
O5	C17	1.228320
O6	C24	1.217249
N7	C17	1.333485
N7	H42	1.010350
N7	C15	1.453045
N8	C24	1.350275
N8	H44	1.010906
N8	C19	1.406884
N9	N10	1.330330
N9	C27	1.416902
N9	C25	1.355807
N10	C28	1.311804
N11	C31	1.326349
N11	C27	1.314193
C12	C14	1.494423
C12	C13	1.496195
C12	H33	1.085076
C12	C15	1.517843
C13	H34	1.082260
C13	C14	1.500015
C13	H35	1.084171
C14	H36	1.082854
C14	H37	1.082682
C15	C16	1.520074
C15	H38	1.090770
C16	H41	1.089761
C16	H39	1.091631
C16	H40	1.090054
C17	C18	1.500957
C18	C19	1.398252
C18	C20	1.386903
C19	C21	1.392533
C20	H43	1.081596
C20	C22	1.384588
C21	C23	1.387260
C22	C23	1.382541
C23	H45	1.081342
C24	C25	1.478429
C25	C26	1.372818
C26	C28	1.400637
C26	H46	1.077990
C27	C29	1.389712
C29	C30	1.384327
C30	C32	1.383363
C30	H47	1.081400
C31	C32	1.384950
C31	H48	1.081990
C32	H49	1.080539

Solvation input


CPCM Dielectric	-0.05329168Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-7303.64815817	Eh
Nuclear Repulsion	4879.64507993	Eh
Electronic Energy	-12183.29323809	Eh
One Electron Energy	-19838.74092404	Eh
Two Electron Energy	7655.44768595	Eh
Potential Energy	-14593.56542454	Eh
Kinetic Energy	7289.91726637	Eh
Virial Ratio	2.00188355
Dispersion correction	-0.032796600	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.29218	16.13583	-2.15635
y	-17.66634	17.57234	-0.09400
z	-59.37126	58.19426	-1.17699
μ [Debye]			6.24889

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-7303.64815817	Eh
Final Single Point Energy	-7303.68095477
CPCM Dielectric	-0.05329168	Eh
Nuclear Repulsion	4879.64507993	Eh
Dispersion correction	-0.032796600	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License