oxpoconazole_CONF3_water

Title:	oxpoconazole_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435682
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF3_water
Cl	-5.429621	-0.780183	-0.155113
O	3.250470	1.435351	1.012729
O	1.829065	-1.500298	-1.979718
N	2.508401	-0.346565	-0.146295
N	0.517832	-1.593090	-0.131621
N	-0.726511	-2.845667	1.184153
C	2.229484	0.467644	1.081191
C	3.830701	0.011360	-0.716715
C	4.386430	0.818554	0.453391
C	0.893583	1.206929	1.065367
C	2.379473	-0.335965	2.371122
C	4.703726	-1.204298	-0.987203
C	3.710351	0.896831	-1.955073
C	0.629059	2.085820	-0.148768
C	1.673443	-1.131901	-0.831899
C	-0.666361	2.896709	-0.013270
C	-1.897759	2.036876	-0.035546
C	-0.779818	-1.428164	-0.553966
C	0.489419	-2.472614	0.905466
C	-2.474100	1.560998	1.138864
C	-2.462129	1.647164	-1.248113
C	-1.528409	-2.186792	0.288127
C	-3.563141	0.702780	1.112962
C	-3.553920	0.793779	-1.296776
C	-4.089282	0.321395	-0.109535
H	4.893385	0.172463	1.180292
H	5.088811	1.587444	0.134993
H	0.888967	1.831578	1.964346
H	0.082839	0.492318	1.210680
H	2.506895	0.356767	3.203115
H	3.240650	-1.003326	2.349711
H	1.496243	-0.931581	2.587485
H	4.379099	-1.766039	-1.860164
H	4.727427	-1.876331	-0.128855
H	5.725720	-0.871540	-1.174717
H	3.134246	1.799421	-1.751259
H	4.707257	1.204873	-2.272422
H	3.245825	0.374679	-2.787975
H	1.454448	2.786702	-0.283899
H	0.577338	1.489759	-1.064790
H	-0.711022	3.615905	-0.833355
H	-0.631705	3.477330	0.912077
H	-1.044801	-0.782871	-1.373441
H	1.386674	-2.838382	1.377973
H	-2.066723	1.857655	2.097770
H	-2.041132	2.011195	-2.177836
H	-2.600515	-2.296809	0.297631
H	-3.990031	0.335788	2.036326
H	-3.975492	0.500382	-2.248601

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	1.735529
O2	C9	1.408440
O2	C7	1.408388
O3	C15	1.215493
N4	C15	1.335650
N4	C8	1.483902
N4	C7	1.499151
N5	C18	1.374580
N5	C19	1.360117
N5	C15	1.427768
N6	C22	1.371138
N6	C19	1.302045
C7	C10	1.526900
C7	C11	1.527156
C8	C12	1.520908
C8	C13	1.527113
C8	C9	1.526285
C9	H26	1.096732
C9	H27	1.088994
C10	H28	1.094701
C10	C14	1.522020
C10	H29	1.090454
C11	H31	1.089704
C11	H32	1.087045
C11	H30	1.090104
C12	H33	1.087656
C12	H35	1.091037
C12	H34	1.090390
C13	H38	1.087269
C13	H37	1.090606
C13	H36	1.090003
C14	C16	1.534280
C14	H40	1.094102
C14	H39	1.091221
C16	C17	1.502049
C16	H42	1.092972
C16	H41	1.091685
C17	C20	1.392073
C17	C21	1.393093
C18	C22	1.358317
C18	H43	1.076178
C19	H44	1.078015
C20	C23	1.386802
C20	H45	1.083265
C21	H46	1.083578
C21	C24	1.386594
C22	H47	1.077778
C23	H48	1.081443
C23	C25	1.384477
C24	C25	1.385388
C24	H49	1.081562

Solvation input


CPCM Dielectric	-0.03604290Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1513.51206206	Eh
Nuclear Repulsion	2523.54093264	Eh
Electronic Energy	-4037.05299470	Eh
One Electron Energy	-7084.19668961	Eh
Two Electron Energy	3047.14369491	Eh
Potential Energy	-3021.67943582	Eh
Kinetic Energy	1508.16737376	Eh
Virial Ratio	2.00354383
Dispersion correction	-0.033532069	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.04361	-33.49961	2.54400
y	12.05673	-9.81050	2.24623
z	1.54460	-0.95629	0.58830
μ [Debye]			8.75487

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51206206	Eh
Final Single Point Energy	-1513.54559413
CPCM Dielectric	-0.0360429	Eh
Nuclear Repulsion	2523.54093264	Eh
Dispersion correction	-0.033532069	Eh

Report data

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