oxpoconazole_CONF225_gas

Title:	oxpoconazole_CONF225_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212339
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_CONF225_gas
Cl	-4.513516	2.139683	-2.873958
O	2.181461	1.497295	0.541467
O	1.637047	-2.307209	-1.606107
N	2.208783	-0.652144	-0.156490
N	1.224843	-2.660790	0.591390
N	-0.128097	-4.054951	1.635144
C	1.831045	0.217074	1.005034
C	2.870727	0.159512	-1.202826
C	3.255109	1.361592	-0.346971
C	0.323768	0.215649	1.257694
C	2.636595	-0.088429	2.267135
C	4.103232	-0.525102	-1.774513
C	1.909097	0.599128	-2.308980
C	-0.157529	1.325084	2.185735
C	1.699259	-1.859688	-0.488306
C	-1.678678	1.290289	2.369428
C	-2.423488	1.500959	1.080383
C	1.916614	-3.135359	1.680742
C	0.008990	-3.278509	0.605494
C	-3.068320	0.452250	0.434145
C	-2.445737	2.754296	0.474220
C	1.059705	-3.987112	2.306879
C	-3.713630	0.637611	-0.779672
C	-3.084597	2.959749	-0.736810
C	-3.715828	1.894279	-1.360055
H	4.206022	1.189986	0.178268
H	3.348976	2.278757	-0.929068
H	0.027798	-0.744203	1.685044
H	-0.182596	0.306917	0.292835
H	2.587858	0.767116	2.939785
H	3.686441	-0.272881	2.038405
H	2.247610	-0.950441	2.802174
H	4.756177	-0.887218	-0.979204
H	4.670966	0.189343	-2.373315
H	3.845019	-1.362115	-2.418563
H	1.049120	1.130565	-1.900119
H	2.425959	1.278610	-2.989120
H	1.549399	-0.244041	-2.891403
H	0.308315	1.228934	3.169748
H	0.138275	2.299420	1.792524
H	-1.963923	2.061494	3.089561
H	-1.971997	0.335057	2.812647
H	2.940610	-2.870707	1.874623
H	-0.729220	-3.096957	-0.160150
H	-3.068627	-0.533768	0.883806
H	-1.954368	3.591784	0.955677
H	1.239804	-4.565463	3.198866
H	-4.210059	-0.189250	-1.268519
H	-3.094653	3.940067	-1.192959

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	1.728708
O2	C7	1.405934
O2	C9	1.400163
O3	C15	1.205663
N4	C7	1.499121
N4	C8	1.480464
N4	C15	1.351991
N5	C15	1.425685
N5	C18	1.374937
N5	C19	1.363845
N6	C22	1.366274
N6	C19	1.296855
C7	C10	1.528307
C7	C11	1.528117
C8	C13	1.530219
C8	C9	1.524872
C8	C12	1.521378
C9	H26	1.099800
C9	H27	1.090339
C10	C14	1.524386
C10	H29	1.093475
C10	H28	1.091578
C11	H31	1.090191
C11	H30	1.089399
C11	H32	1.086573
C12	H34	1.091475
C12	H33	1.090863
C12	H35	1.087228
C13	H37	1.091528
C13	H36	1.090483
C13	H38	1.086063
C14	C16	1.532595
C14	H39	1.092949
C14	H40	1.091534
C16	C17	1.503583
C16	H42	1.093136
C16	H41	1.093029
C17	C21	1.392402
C17	C20	1.390404
C18	C22	1.360817
C18	H43	1.075267
C19	H44	1.078947
C20	C23	1.387132
C20	H45	1.083710
C21	C24	1.384538
C21	H46	1.083804
C22	H47	1.078224
C23	C25	1.384220
C23	H48	1.081255
C24	C25	1.386403
C24	H49	1.081294

Total SCF energy

	Value	Units
Total Energy	-1513.49219456	Eh
Nuclear Repulsion	2447.00925203	Eh
Electronic Energy	-3960.50144659	Eh
One Electron Energy	-6930.85287136	Eh
Two Electron Energy	2970.35142477	Eh
Potential Energy	-3021.69104859	Eh
Kinetic Energy	1508.19885403	Eh
Virial Ratio	2.00350971
Dispersion correction	-0.029123734	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.49467	-25.96207	1.53260
y	1.97349	-0.60155	1.37194
z	13.75780	-12.90586	0.85193
μ [Debye]			5.65907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49219456	Eh
Final Single Point Energy	-1513.52131829
Nuclear Repulsion	2447.00925203	Eh
Dispersion correction	-0.029123734	Eh

Report data

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