oxpoconazole_CONF37_gas

Title:	oxpoconazole_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212290
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF37_gas
Cl	-3.906357	2.675010	-3.195908
O	1.751126	1.335257	0.274427
O	2.498594	-2.790247	-1.046293
N	1.652980	-0.860091	-0.197229
N	1.803325	-2.805694	1.115177
N	0.743235	-3.890009	2.717182
C	1.490694	0.117183	0.922560
C	1.686890	-0.147165	-1.495163
C	1.236521	1.237470	-1.026574
C	0.051451	0.109137	1.464087
C	2.524203	-0.023712	2.026632
C	3.099739	-0.053329	-2.073722
C	0.707067	-0.733609	-2.500804
C	-0.315146	1.342293	2.286831
C	2.026153	-2.154273	-0.137520
C	-1.831552	1.564830	2.347272
C	-2.407719	1.854125	0.988590
C	2.760854	-3.482394	1.829433
C	0.604104	-3.114905	1.686001
C	-2.132880	3.061268	0.349638
C	-3.171610	0.915695	0.303444
C	2.086059	-4.116115	2.826735
C	-2.591247	3.323464	-0.930281
C	-3.637783	1.157766	-0.980856
C	-3.339716	2.362744	-1.593526
H	1.661259	2.038484	-1.631914
H	0.142636	1.340452	-1.046364
H	-0.098324	-0.778516	2.078257
H	-0.634543	0.011809	0.618480
H	3.527367	-0.127234	1.613061
H	2.322272	-0.868248	2.680324
H	2.509623	0.877695	2.639485
H	3.496706	-1.027626	-2.342676
H	3.781807	0.418743	-1.365668
H	3.080222	0.560433	-2.976034
H	-0.287686	-0.836430	-2.064909
H	0.622977	-0.067422	-3.361176
H	1.029477	-1.706109	-2.866013
H	0.070092	1.244643	3.304858
H	0.153676	2.233041	1.864786
H	-2.040845	2.397982	3.022874
H	-2.320950	0.688933	2.781098
H	3.804945	-3.437293	1.572704
H	-0.331937	-2.776069	1.271014
H	-1.545265	3.815593	0.859785
H	-3.410257	-0.029053	0.777383
H	2.494018	-4.728947	3.614320
H	-2.370374	4.267355	-1.409421
H	-4.228509	0.414665	-1.498629

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	C25	1.728068
O2	C7	1.404139
O2	C9	1.402492
O3	C15	1.205625
N4	C7	1.495102
N4	C8	1.481231
N4	C15	1.348232
N5	C15	1.429423
N5	C18	1.372933
N5	C19	1.363665
N6	C22	1.366127
N6	C19	1.297489
C7	C10	1.537770
C7	C11	1.518870
C8	C12	1.529601
C8	C9	1.529582
C8	C13	1.521606
C9	H27	1.098900
C9	H26	1.090166
C10	C14	1.527080
C10	H29	1.093212
C10	H28	1.089755
C11	H32	1.090108
C11	H30	1.089998
C11	H31	1.086890
C12	H35	1.091445
C12	H34	1.090600
C12	H33	1.085898
C13	H37	1.091383
C13	H36	1.090922
C13	H38	1.087696
C14	C16	1.533839
C14	H39	1.092851
C14	H40	1.091489
C16	C17	1.503887
C16	H42	1.093120
C16	H41	1.092879
C17	C20	1.393194
C17	C21	1.390541
C18	C22	1.360721
C18	H43	1.076137
C19	H44	1.078516
C20	C23	1.384572
C20	H45	1.083765
C21	C24	1.387567
C21	H46	1.083568
C22	H47	1.078093
C23	C25	1.386753
C23	H48	1.081337
C24	C25	1.384262
C24	H49	1.081316

Total SCF energy

	Value	Units
Total Energy	-1513.49237658	Eh
Nuclear Repulsion	2462.67428965	Eh
Electronic Energy	-3976.16666624	Eh
One Electron Energy	-6961.91307027	Eh
Two Electron Energy	2985.74640404	Eh
Potential Energy	-3021.68907304	Eh
Kinetic Energy	1508.19669645	Eh
Virial Ratio	2.00351127
Dispersion correction	-0.030513593	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.87296	-16.69232	0.18064
y	-0.45991	1.88747	1.42756
z	11.40032	-11.16787	0.23245
μ [Debye]			3.70491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49237658	Eh
Final Single Point Energy	-1513.52289018
Nuclear Repulsion	2462.67428965	Eh
Dispersion correction	-0.030513593	Eh

Report data

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