oxpoconazole_CONF185_gas

Title:	oxpoconazole_CONF185_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212370
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_CONF185_gas
Cl	-4.965699	1.088315	-2.394215
O	2.458028	1.551460	0.498162
O	1.854909	-2.211765	-1.734625
N	2.330611	-0.575773	-0.235226
N	0.886282	-2.358805	0.311519
N	-0.989973	-3.168627	1.135587
C	1.994783	0.300357	0.932805
C	3.222881	0.145739	-1.171439
C	3.596586	1.335442	-0.287650
C	0.493541	0.424110	1.187415
C	2.758573	-0.117783	2.190472
C	4.457018	-0.659486	-1.551502
C	2.472396	0.644586	-2.407813
C	0.091429	1.641965	2.013593
C	1.735029	-1.714876	-0.642820
C	-1.385312	1.570354	2.421227
C	-2.313216	1.449663	1.244540
C	1.212162	-2.957368	1.502804
C	-0.450138	-2.540762	0.134243
C	-2.850349	0.221374	0.871147
C	-2.617997	2.562289	0.465731
C	0.037301	-3.446063	1.990777
C	-3.664914	0.101138	-0.244956
C	-3.430596	2.461553	-0.651483
C	-3.950402	1.225292	-1.001732
H	4.483664	1.117560	0.323105
H	3.800512	2.236229	-0.866838
H	0.142525	-0.468319	1.707421
H	-0.026535	0.461866	0.227263
H	3.802668	-0.346863	1.977372
H	2.312305	-0.989874	2.660516
H	2.736343	0.693332	2.917732
H	4.218501	-1.483630	-2.218750
H	4.951369	-1.061876	-0.666206
H	5.170004	-0.011772	-2.064995
H	2.115302	-0.173402	-3.026992
H	1.621486	1.265606	-2.125150
H	3.141713	1.254450	-3.016950
H	0.691719	1.711704	2.924297
H	0.275252	2.557607	1.449324
H	-1.635495	2.462605	3.000584
H	-1.533007	0.718601	3.090338
H	2.225324	-3.027144	1.857132
H	-0.967038	-2.165140	-0.735425
H	-2.625785	-0.667631	1.449372
H	-2.215934	3.532052	0.735478
H	-0.117728	-3.997831	2.904084
H	-4.076169	-0.860936	-0.518459
H	-3.661096	3.336531	-1.243536

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	1.728757
O2	C7	1.403128
O2	C9	1.400171
O3	C15	1.205532
N4	C7	1.498226
N4	C8	1.480952
N4	C15	1.348483
N5	C15	1.430307
N5	C18	1.372456
N5	C19	1.360351
N6	C22	1.365142
N6	C19	1.299356
C7	C11	1.529687
C7	C10	1.527700
C8	C13	1.529934
C8	C9	1.528441
C8	C12	1.521818
C9	H26	1.098818
C9	H27	1.090166
C10	C14	1.525593
C10	H29	1.092610
C10	H28	1.090893
C11	H30	1.089965
C11	H32	1.089637
C11	H31	1.086572
C12	H35	1.091585
C12	H34	1.090894
C12	H33	1.086887
C13	H38	1.091314
C13	H37	1.090693
C13	H36	1.086279
C14	C16	1.533642
C14	H39	1.092975
C14	H40	1.091142
C16	C17	1.503384
C16	H42	1.093164
C16	H41	1.092867
C17	C21	1.391895
C17	C20	1.391628
C18	C22	1.362805
C18	H43	1.075599
C19	H44	1.079166
C20	C23	1.386960
C20	H45	1.084022
C21	C24	1.385147
C21	H46	1.083909
C22	H47	1.078245
C23	C25	1.384895
C23	H48	1.081444
C24	C25	1.386079
C24	H49	1.081316

Total SCF energy

	Value	Units
Total Energy	-1513.49222880	Eh
Nuclear Repulsion	2474.03126689	Eh
Electronic Energy	-3987.52349569	Eh
One Electron Energy	-6985.02332969	Eh
Two Electron Energy	2997.49983399	Eh
Potential Energy	-3021.69110504	Eh
Kinetic Energy	1508.19887624	Eh
Virial Ratio	2.00350972
Dispersion correction	-0.030468953	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.02402	-30.09406	1.92997
y	5.35787	-4.17023	1.18763
z	12.85884	-11.85975	0.99909
μ [Debye]			6.29495

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.4922288	Eh
Final Single Point Energy	-1513.52269775
Nuclear Repulsion	2474.03126689	Eh
Dispersion correction	-0.030468953	Eh

Report data

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