oxpoconazole_CONF156_gas

Title:	oxpoconazole_CONF156_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212397
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_CONF156_gas
Cl	-4.796975	1.063251	-2.721990
O	2.529971	1.580910	0.291986
O	1.659654	-2.377544	-1.426412
N	2.323434	-0.623647	-0.141725
N	0.943348	-2.320152	0.725601
N	0.525013	-3.343308	2.633412
C	2.016094	0.418580	0.890422
C	3.183347	-0.050174	-1.202077
C	3.641827	1.211265	-0.475350
C	0.515184	0.623111	1.092722
C	2.748266	0.168025	2.210381
C	4.362688	-0.947698	-1.545806
C	2.390659	0.338384	-2.451769
C	0.146702	1.942701	1.762863
C	1.665241	-1.778470	-0.380521
C	-1.343277	1.994302	2.120584
C	-2.239371	1.770158	0.934753
C	-0.380383	-2.683240	0.690829
C	1.438663	-2.766773	1.914595
C	-2.424154	2.770357	-0.015602
C	-2.868240	0.547149	0.726308
C	-0.618866	-3.284734	1.888129
C	-3.206562	2.563228	-1.139606
C	-3.655104	0.320286	-0.392739
C	-3.818653	1.333123	-1.322663
H	4.525530	1.015023	0.148189
H	3.884491	2.024128	-1.160101
H	0.117969	-0.196440	1.693859
H	0.020106	0.568062	0.119812
H	3.769984	-0.176769	2.049778
H	2.237942	-0.566248	2.828687
H	2.796161	1.096411	2.778733
H	4.052850	-1.838249	-2.086822
H	4.897889	-1.256573	-0.646913
H	5.063439	-0.402288	-2.180516
H	3.048751	0.857801	-3.150554
H	1.983596	-0.529800	-2.961803
H	1.570461	1.013188	-2.204494
H	0.719714	2.086473	2.682363
H	0.397786	2.777766	1.106748
H	-1.563908	2.964300	2.573144
H	-1.555905	1.243515	2.886042
H	-1.010253	-2.467129	-0.154778
H	2.482498	-2.677650	2.170542
H	-1.949845	3.735032	0.122496
H	-2.740502	-0.250349	1.448795
H	-1.549943	-3.690310	2.250343
H	-3.342921	3.351914	-1.866614
H	-4.140103	-0.635299	-0.537963

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	1.728601
O2	C7	1.404709
O2	C9	1.400595
O3	C15	1.205325
N4	C7	1.498674
N4	C8	1.480766
N4	C15	1.350503
N5	C15	1.427605
N5	C18	1.373064
N5	C19	1.363273
N6	C22	1.366505
N6	C19	1.297631
C7	C11	1.530080
C7	C10	1.528231
C8	C13	1.530053
C8	C9	1.526291
C8	C12	1.521363
C9	H26	1.099201
C9	H27	1.090191
C10	C14	1.525184
C10	H29	1.093017
C10	H28	1.091242
C11	H30	1.090222
C11	H32	1.089596
C11	H31	1.087148
C12	H35	1.091504
C12	H34	1.090804
C12	H33	1.087097
C13	H36	1.091412
C13	H38	1.090518
C13	H37	1.086084
C14	C16	1.533188
C14	H39	1.092929
C14	H40	1.091267
C16	C17	1.503137
C16	H42	1.093077
C16	H41	1.092879
C17	C20	1.392019
C17	C21	1.390927
C18	C22	1.360954
C18	H43	1.076332
C19	H44	1.078445
C20	C23	1.385081
C20	H45	1.083807
C21	C24	1.386682
C21	H46	1.083655
C22	H47	1.078237
C23	C25	1.386118
C23	H48	1.081277
C24	C25	1.384683
C24	H49	1.081414

Total SCF energy

	Value	Units
Total Energy	-1513.49197396	Eh
Nuclear Repulsion	2462.02599881	Eh
Electronic Energy	-3975.51797277	Eh
One Electron Energy	-6960.79825072	Eh
Two Electron Energy	2985.28027795	Eh
Potential Energy	-3021.69017755	Eh
Kinetic Energy	1508.19820359	Eh
Virial Ratio	2.00351000
Dispersion correction	-0.029898144	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.20223	-28.06666	1.13557
y	6.13877	-4.64976	1.48901
z	10.95080	-10.70131	0.24949
μ [Debye]			4.80185

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49197396	Eh
Final Single Point Energy	-1513.5218721
Nuclear Repulsion	2462.02599881	Eh
Dispersion correction	-0.029898144	Eh

Report data

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