oxpoconazole_CONF277_water

Title:	oxpoconazole_CONF277_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211891
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_CONF277_water
Cl	-6.412205	4.752156	0.508776
O	1.813655	1.043656	0.140314
O	1.321408	-2.924177	1.211636
N	2.300889	-1.161661	0.161359
N	3.118416	-3.338169	-0.109971
N	4.088404	-4.615283	-1.617917
C	1.272244	-0.171386	0.604473
C	3.499476	-0.458560	-0.374157
C	3.215014	0.927832	0.201638
C	-0.055314	-0.400371	-0.113914
C	1.128686	-0.123389	2.124525
C	4.832660	-0.968618	0.153980
C	3.503070	-0.391646	-1.898547
C	-1.106424	0.667251	0.173263
C	2.172432	-2.451134	0.484039
C	-2.375118	0.437527	-0.650293
C	-3.406625	1.496127	-0.384059
C	3.969972	-4.167133	0.577778
C	3.221886	-3.662396	-1.425520
C	-4.367045	1.330140	0.610334
C	-3.395330	2.695277	-1.092711
C	4.571974	-4.928257	-0.373811
C	-5.293863	2.323316	0.892534
C	-4.312454	3.700925	-0.826384
C	-5.257035	3.504033	0.168481
H	3.585019	1.011691	1.231048
H	3.666516	1.724614	-0.387680
H	-0.451216	-1.376311	0.171362
H	0.139430	-0.438265	-1.189817
H	0.566771	-0.969065	2.510193
H	0.598538	0.785908	2.406656
H	2.098235	-0.107373	2.623549
H	4.797986	-1.175416	1.224053
H	5.583019	-0.192320	-0.004845
H	5.187974	-1.857391	-0.363786
H	4.282402	0.295803	-2.229108
H	3.719821	-1.356753	-2.351280
H	2.551302	-0.036101	-2.293293
H	-1.372355	0.665884	1.233216
H	-0.712926	1.661576	-0.050999
H	-2.785242	-0.548177	-0.417292
H	-2.120465	0.429814	-1.713102
H	4.088387	-4.115057	1.646967
H	2.601044	-3.211394	-2.182653
H	-4.400039	0.407844	1.177645
H	-2.660280	2.851486	-1.873178
H	5.328939	-5.682470	-0.231486
H	-6.034851	2.173863	1.666112
H	-4.290066	4.623280	-1.390834

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	1.734367
O2	C7	1.408864
O2	C9	1.407474
O3	C15	1.215487
N4	C7	1.495027
N4	C8	1.489208
N4	C15	1.335427
N5	C15	1.426382
N5	C18	1.373072
N5	C19	1.358859
N6	C22	1.370982
N6	C19	1.302253
C7	C11	1.527570
C7	C10	1.526736
C8	C9	1.527921
C8	C13	1.525862
C8	C12	1.521995
C9	H26	1.097097
C9	H27	1.089041
C10	C14	1.525490
C10	H29	1.094042
C10	H28	1.091137
C11	H32	1.090553
C11	H31	1.089714
C11	H30	1.086120
C12	H34	1.091285
C12	H33	1.090424
C12	H35	1.088231
C13	H36	1.090511
C13	H38	1.090000
C13	H37	1.087833
C14	C16	1.529903
C14	H39	1.092804
C14	H40	1.092619
C16	C17	1.501839
C16	H42	1.092918
C16	H41	1.092750
C17	C21	1.392938
C17	C20	1.392399
C18	C22	1.359131
C18	H43	1.076986
C19	H44	1.078006
C20	C23	1.387453
C20	H45	1.083310
C21	C24	1.386858
C21	H46	1.083434
C22	H47	1.078003
C23	C25	1.385533
C23	H48	1.081583
C24	C25	1.385913
C24	H49	1.081593

Solvation input


CPCM Dielectric	-0.03784835Eh
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	-1513.51270721	Eh
Nuclear Repulsion	2303.99459893	Eh
Electronic Energy	-3817.50730614	Eh
One Electron Energy	-6644.87189225	Eh
Two Electron Energy	2827.36458611	Eh
Potential Energy	-3021.66829245	Eh
Kinetic Energy	1508.15558524	Eh
Virial Ratio	2.00355210
Dispersion correction	-0.027054891	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.07419	-29.39786	1.67633
y	-10.53177	11.83489	1.30312
z	-1.59529	1.83714	0.24184
μ [Debye]			5.43177

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51270721	Eh
Final Single Point Energy	-1513.5397621
CPCM Dielectric	-0.03784835	Eh
Nuclear Repulsion	2303.99459893	Eh
Dispersion correction	-0.027054891	Eh

Report data

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