oxpoconazole_CONF2_gas

Title:	oxpoconazole_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212356
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_CONF2_gas
Cl	-5.339599	-0.811926	-0.308506
O	3.274823	1.410710	1.046720
O	1.657313	-1.295706	-2.014445
N	2.476327	-0.341575	-0.120381
N	0.486700	-1.587474	-0.091335
N	-0.624725	-2.944171	1.247801
C	2.234338	0.467484	1.111764
C	3.777567	0.015987	-0.725978
C	4.377825	0.786894	0.449350
C	0.911928	1.232307	1.113247
C	2.374161	-0.340657	2.403587
C	4.603788	-1.218125	-1.060024
C	3.652744	0.939124	-1.939153
C	0.669694	2.149035	-0.077484
C	1.578245	-1.056812	-0.835102
C	-0.643212	2.934004	0.043041
C	-1.860250	2.055834	-0.033905
C	-0.834244	-1.511194	-0.464231
C	0.548017	-2.491887	0.931870
C	-2.395203	1.694477	-1.267372
C	-2.454347	1.536601	1.111632
C	-1.499350	-2.328460	0.394443
C	-3.473273	0.828696	-1.362572
C	-3.526329	0.662014	1.037673
C	-4.025771	0.307127	-0.203729
H	4.894469	0.112651	1.147102
H	5.086793	1.551719	0.131061
H	0.910318	1.833325	2.028883
H	0.089722	0.524807	1.226089
H	1.475151	-0.907876	2.631228
H	2.544629	0.348369	3.230947
H	3.212525	-1.036660	2.364125
H	4.192295	-1.763804	-1.906277
H	4.661255	-1.894513	-0.206188
H	5.621163	-0.922323	-1.321726
H	3.106911	1.849582	-1.692482
H	4.650466	1.231730	-2.271339
H	3.153272	0.451001	-2.770897
H	1.492960	2.860615	-0.162198
H	0.653232	1.579875	-1.011564
H	-0.679873	3.677728	-0.756200
H	-0.645453	3.494208	0.982218
H	-1.169392	-0.874381	-1.263676
H	1.484944	-2.800718	1.367346
H	-1.961834	2.094454	-2.176823
H	-2.069231	1.811140	2.086395
H	-2.561802	-2.506266	0.442342
H	-3.876862	0.557525	-2.328546
H	-3.964326	0.254522	1.938188

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	1.728989
O2	C7	1.405886
O2	C9	1.400932
O3	C15	1.205891
N4	C7	1.493759
N4	C8	1.479129
N4	C15	1.352384
N5	C15	1.423468
N5	C18	1.374687
N5	C19	1.366993
N6	C22	1.368316
N6	C19	1.296031
C7	C11	1.530179
C7	C10	1.527653
C8	C13	1.529561
C8	C9	1.528399
C8	C12	1.522255
C9	H26	1.099265
C9	H27	1.090367
C10	C14	1.522139
C10	H28	1.095269
C10	H29	1.090556
C11	H32	1.090336
C11	H31	1.090110
C11	H30	1.087096
C12	H35	1.091347
C12	H34	1.090797
C12	H33	1.087767
C13	H37	1.091520
C13	H36	1.089823
C13	H38	1.086064
C14	C16	1.534413
C14	H40	1.093947
C14	H39	1.091462
C16	C17	1.502759
C16	H42	1.093566
C16	H41	1.092362
C17	C20	1.392191
C17	C21	1.390974
C18	C22	1.359268
C18	H43	1.075624
C19	H44	1.078354
C20	C23	1.385956
C20	H45	1.083924
C21	C24	1.385467
C21	H46	1.083443
C22	H47	1.078292
C23	C25	1.385715
C23	H48	1.081445
C24	C25	1.384365
C24	H49	1.081119

Total SCF energy

	Value	Units
Total Energy	-1513.49315538	Eh
Nuclear Repulsion	2527.56412184	Eh
Electronic Energy	-4041.05727722	Eh
One Electron Energy	-7092.04457406	Eh
Two Electron Energy	3050.98729684	Eh
Potential Energy	-3021.69081296	Eh
Kinetic Energy	1508.19765758	Eh
Virial Ratio	2.00351114
Dispersion correction	-0.033478793	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.61376	-34.06615	1.54761
y	12.08765	-10.56806	1.51959
z	2.16354	-1.86565	0.29789
μ [Debye]			5.56473

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49315538	Eh
Final Single Point Energy	-1513.52663417
Nuclear Repulsion	2527.56412184	Eh
Dispersion correction	-0.033478793	Eh

Report data

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