oxpoconazole_CONF202_octanol

Title:	oxpoconazole_CONF202_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212140
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_CONF202_octanol
Cl	-5.405661	1.372263	-1.802768
O	1.574553	1.497079	-0.235932
O	2.192735	-1.688204	2.324537
N	1.822987	-0.676705	0.324397
N	1.986103	-3.011396	0.496062
N	2.651242	-5.048147	-0.002311
C	1.644092	0.687632	0.912174
C	1.976814	-0.588541	-1.151343
C	2.345587	0.891177	-1.239979
C	0.313412	0.761402	1.659855
C	2.836393	1.119652	1.764912
C	3.103496	-1.431187	-1.730776
C	0.666211	-0.840209	-1.892022
C	-0.069954	2.119411	2.245002
C	2.013287	-1.730820	1.125265
C	-0.539833	3.191692	1.254096
C	-1.750448	2.767263	0.470148
C	0.914360	-3.633826	-0.097052
C	2.995460	-3.920614	0.547838
C	-1.656370	2.354060	-0.856042
C	-3.006842	2.742636	1.073497
C	1.350363	-4.887340	-0.396630
C	-2.771852	1.926362	-1.562778
C	-4.133379	2.317899	0.386361
C	-4.004277	1.908624	-0.931925
H	3.421076	1.039611	-1.077445
H	2.085450	1.329583	-2.202900
H	0.359738	0.050135	2.485383
H	-0.475898	0.405785	0.992071
H	2.811049	2.202319	1.891778
H	3.786153	0.867710	1.290709
H	2.826682	0.668386	2.753161
H	4.009780	-1.374974	-1.126713
H	3.348558	-1.041742	-2.720792
H	2.833121	-2.476628	-1.866684
H	-0.152772	-0.244067	-1.488233
H	0.784396	-0.576277	-2.944046
H	0.371837	-1.886675	-1.860786
H	-0.879269	1.941386	2.958206
H	0.752884	2.524212	2.839016
H	0.265167	3.469820	0.575481
H	-0.781779	4.089647	1.828393
H	-0.048870	-3.164775	-0.197721
H	3.958917	-3.683844	0.972645
H	-0.695287	2.361988	-1.353059
H	-3.116697	3.065746	2.102346
H	0.792522	-5.682710	-0.865838
H	-2.674782	1.610182	-2.592876
H	-5.098873	2.310296	0.874361

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	1.734914
O2	C7	1.406481
O2	C9	1.403468
O3	C15	1.213372
N4	C7	1.496296
N4	C8	1.486353
N4	C15	1.337446
N5	C15	1.427064
N5	C18	1.373986
N5	C19	1.359470
N6	C22	1.368807
N6	C19	1.300954
C7	C11	1.528197
C7	C10	1.528129
C8	C9	1.527552
C8	C13	1.526310
C8	C12	1.521580
C9	H26	1.097783
C9	H27	1.089536
C10	C14	1.527598
C10	H29	1.093348
C10	H28	1.090662
C11	H31	1.091049
C11	H30	1.090369
C11	H32	1.086449
C12	H34	1.091721
C12	H33	1.090597
C12	H35	1.088357
C13	H37	1.091046
C13	H36	1.090488
C13	H38	1.087531
C14	C16	1.533776
C14	H39	1.093318
C14	H40	1.092602
C16	C17	1.503430
C16	H42	1.093013
C16	H41	1.088990
C17	C21	1.393974
C17	C20	1.392253
C18	C22	1.360567
C18	H43	1.076083
C19	H44	1.079245
C20	C23	1.388057
C20	H45	1.082021
C21	C24	1.386233
C21	H46	1.083973
C22	H47	1.078868
C23	C25	1.384616
C23	H48	1.081894
C24	C25	1.386381
C24	H49	1.081841

Solvation input


CPCM Dielectric	-0.02982310Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1513.51928535	Eh
Nuclear Repulsion	2438.90002659	Eh
Electronic Energy	-3952.41931194	Eh
One Electron Energy	-6914.43420773	Eh
Two Electron Energy	2962.01489579	Eh
Potential Energy	-3021.67881085	Eh
Kinetic Energy	1508.15952550	Eh
Virial Ratio	2.00355384
Dispersion correction	-0.030538749	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.42395	-23.85396	0.56999
y	5.41696	-3.31056	2.10640
z	3.57152	-4.49448	-0.92296
μ [Debye]			6.02234

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51928535	Eh
Final Single Point Energy	-1513.5498241
CPCM Dielectric	-0.0298231	Eh
Nuclear Repulsion	2438.90002659	Eh
Dispersion correction	-0.030538749	Eh

Report data

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