benzovindiflupyr_CONF12_gas

Title:	benzovindiflupyr_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423388
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H15Cl2F2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
benzovindiflupyr_CONF12_gas
Cl	-2.417441	-2.501640	1.874345
Cl	-4.922237	-1.050447	1.833381
F	3.723652	1.431315	-2.173726
F	2.892882	-0.471759	-2.834912
O	0.908170	-0.301838	1.328228
N	1.208074	1.023883	-0.488023
N	4.839651	-1.421148	0.878796
N	5.059767	-1.041080	-0.369892
C	-1.580907	-0.495303	-0.553966
C	-3.551243	0.639167	-0.576703
C	-2.112407	-0.718903	-1.996167
C	-3.459504	0.052390	-2.012180
C	-2.893855	-0.480393	0.188397
C	-1.242624	0.973793	-0.455364
C	-2.454035	1.670438	-0.476811
C	-0.045061	1.664748	-0.457086
C	-2.501457	3.047504	-0.504113
C	-3.344579	-1.240708	1.164386
C	-0.089014	3.061392	-0.465773
C	-1.294639	3.741228	-0.494590
C	1.612017	0.098886	0.426476
C	2.994585	-0.408582	0.280188
C	3.961725	-0.423507	-0.752126
C	3.619056	-1.076538	1.309640
C	3.922946	0.076349	-2.149092
C	5.853395	-2.158612	1.590153
H	-0.829137	-1.200781	-0.219556
H	-4.543735	0.955398	-0.265698
H	-2.267754	-1.783729	-2.172875
H	-1.404544	-0.359967	-2.742952
H	-3.492502	0.837648	-2.767224
H	-4.297398	-0.621045	-2.196113
H	-3.444580	3.578060	-0.530405
H	0.839206	3.619381	-0.437768
H	-1.292552	4.823138	-0.497710
H	1.911700	1.463988	-1.057550
H	3.256688	-1.310060	2.297253
H	4.858717	-0.136461	-2.669038
H	5.980342	-3.148337	1.156780
H	5.555355	-2.261814	2.629114
H	6.799298	-1.625957	1.543402

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	C18	1.718597
Cl2	C18	1.724169
F3	C25	1.369766
F4	C25	1.353441
O5	C21	1.212080
N6	C21	1.362020
N6	C16	1.407840
N6	H36	1.006550
N7	C24	1.339490
N7	N8	1.323678
N7	C26	1.441374
N8	C23	1.316509
C9	H27	1.083830
C9	C11	1.553201
C9	C13	1.508363
C9	C14	1.510762
C10	C12	1.553486
C10	C15	1.509094
C10	H28	1.087091
C10	C13	1.506968
C11	C12	1.552359
C11	H30	1.089767
C11	H29	1.090510
C12	H31	1.089867
C12	H32	1.090602
C13	C18	1.316733
C14	C15	1.397602
C14	C16	1.382599
C15	C17	1.378153
C16	C19	1.397362
C17	H33	1.082433
C17	C20	1.392032
C19	H34	1.083387
C19	C20	1.384391
C20	H35	1.081917
C21	C22	1.480006
C22	C24	1.376917
C22	C23	1.414657
C23	C25	1.484208
C24	H37	1.077600
C25	H38	1.091467
C26	H41	1.086572
C26	H40	1.085780
C26	H39	1.087880

Total SCF energy

	Value	Units
Total Energy	-2054.62480594	Eh
Nuclear Repulsion	2655.82123681	Eh
Electronic Energy	-4710.44604275	Eh
One Electron Energy	-8103.39915820	Eh
Two Electron Energy	3392.95311545	Eh
Potential Energy	-4103.40579995	Eh
Kinetic Energy	2048.78099401	Eh
Virial Ratio	2.00285234
Dispersion correction	-0.021853994	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.66485	-8.93597	1.72888
y	7.32445	-7.31833	0.00612
z	-7.24120	7.00093	-0.24028
μ [Debye]			4.43674

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2054.62480594	Eh
Final Single Point Energy	-2054.64665993
Nuclear Repulsion	2655.82123681	Eh
Dispersion correction	-0.021853994	Eh

Report data

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