oxpoconazole_CONF92_water

Title:	oxpoconazole_CONF92_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211804
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_CONF92_water
Cl	-5.105797	4.781256	0.663001
O	1.595278	1.345025	0.158379
O	1.090740	-2.489566	1.607889
N	1.964012	-0.875556	0.272328
N	2.491583	-3.135791	-0.057349
N	2.895909	-4.639276	-1.613368
C	1.169359	0.222403	0.894470
C	3.019808	-0.322324	-0.618640
C	2.948174	1.140265	-0.172420
C	-0.335181	0.069236	0.693459
C	1.510329	0.407554	2.370841
C	4.414961	-0.869084	-0.354090
C	2.663842	-0.424305	-2.097987
C	-0.783042	-0.192762	-0.736491
C	1.792771	-2.132647	0.681806
C	-2.303694	-0.328461	-0.858261
C	-3.034927	0.929950	-0.485265
C	3.443050	-3.979732	0.460513
C	2.190043	-3.590210	-1.300947
C	-3.041537	2.025267	-1.347074
C	-3.686546	1.054954	0.737988
C	3.692495	-4.882155	-0.524907
C	-3.674154	3.210115	-1.004757
C	-4.326002	2.232421	1.100831
C	-4.312065	3.302891	0.222834
H	3.607695	1.323249	0.684899
H	3.229340	1.828729	-0.968576
H	-0.786954	0.994171	1.063635
H	-0.703074	-0.721438	1.348802
H	1.170480	-0.428710	2.975153
H	1.016468	1.307463	2.738741
H	2.582903	0.522166	2.531882
H	4.591611	-1.838870	-0.814985
H	4.626049	-0.943440	0.713118
H	5.142309	-0.178374	-0.784169
H	2.695065	-1.447596	-2.464103
H	1.677373	-0.013489	-2.310005
H	3.392419	0.141742	-2.679589
H	-0.442273	0.608370	-1.396892
H	-0.334981	-1.116213	-1.112704
H	-2.646945	-1.154626	-0.230963
H	-2.544852	-0.599305	-1.888614
H	3.860575	-3.845009	1.443996
H	1.415009	-3.146573	-1.905469
H	-2.545425	1.957855	-2.308074
H	-3.699033	0.220099	1.428124
H	4.402216	-5.693322	-0.508005
H	-3.669980	4.047553	-1.689168
H	-4.826732	2.307480	2.056480

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	1.734739
O2	C7	1.408374
O2	C9	1.407722
O3	C15	1.215676
N4	C7	1.491324
N4	C8	1.488151
N4	C15	1.333144
N5	C15	1.428631
N5	C18	1.373210
N5	C19	1.357925
N6	C22	1.370506
N6	C19	1.302457
C7	C11	1.526503
C7	C10	1.525617
C8	C9	1.530820
C8	C13	1.524985
C8	C12	1.521639
C9	H26	1.097017
C9	H27	1.089450
C10	C14	1.521177
C10	H28	1.093908
C10	H29	1.090864
C11	H32	1.090635
C11	H31	1.090452
C11	H30	1.086291
C12	H35	1.091368
C12	H34	1.090422
C12	H33	1.088170
C13	H38	1.090640
C13	H37	1.089423
C13	H36	1.087263
C14	C16	1.531543
C14	H40	1.093186
C14	H39	1.092733
C16	C17	1.502473
C16	H41	1.092645
C16	H42	1.092310
C17	C20	1.393728
C17	C21	1.391611
C18	C22	1.359280
C18	H43	1.076901
C19	H44	1.078396
C20	C23	1.386092
C20	H45	1.083602
C21	C24	1.388160
C21	H46	1.083248
C22	H47	1.077952
C23	C25	1.386549
C23	H48	1.081544
C24	C25	1.384550
C24	H49	1.081494

Solvation input


CPCM Dielectric	-0.03741624Eh
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	-1513.51221228	Eh
Nuclear Repulsion	2388.86640711	Eh
Electronic Energy	-3902.37861939	Eh
One Electron Energy	-6814.67390961	Eh
Two Electron Energy	2912.29529022	Eh
Potential Energy	-3021.68273071	Eh
Kinetic Energy	1508.17051843	Eh
Virial Ratio	2.00354184
Dispersion correction	-0.029167546	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.68489	-24.91146	1.77343
y	-11.90352	13.05817	1.15465
z	-4.69503	4.43767	-0.25736
μ [Debye]			5.41856

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51221228	Eh
Final Single Point Energy	-1513.54137983
CPCM Dielectric	-0.03741624	Eh
Nuclear Repulsion	2388.86640711	Eh
Dispersion correction	-0.029167546	Eh

Report data

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