oxpoconazole_CONF264_water

Title:	oxpoconazole_CONF264_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211897
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_CONF264_water
Cl	-6.148124	0.819474	0.504476
O	2.817683	1.342726	0.886327
O	-0.001991	-1.624068	0.294917
N	2.051374	-0.658727	0.188240
N	1.708408	-2.858221	-0.544340
N	2.650095	-4.845562	-0.638411
C	1.619927	0.604250	0.859943
C	3.408783	-0.494296	-0.399709
C	3.520670	1.028118	-0.291842
C	0.550069	1.330743	0.030283
C	1.193591	0.369917	2.297763
C	4.494299	-1.145363	0.451624
C	3.525827	-0.916610	-1.856714
C	0.308364	2.769159	0.470620
C	1.179976	-1.652922	0.012487
C	-0.795771	3.448489	-0.345638
C	-2.142880	2.810539	-0.155680
C	1.323037	-3.410622	-1.740732
C	2.491847	-3.772930	0.083857
C	-2.655571	1.907553	-1.083043
C	-2.899081	3.080989	0.983152
C	1.933192	-4.624585	-1.785476
C	-3.882701	1.288949	-0.889563
C	-4.128227	2.475573	1.195124
C	-4.609997	1.580629	0.252258
H	4.552890	1.360770	-0.192036
H	3.086402	1.522219	-1.169699
H	-0.378515	0.765820	0.094037
H	0.836678	1.325434	-1.026270
H	0.226182	-0.122479	2.353414
H	1.108662	1.321473	2.821811
H	1.926220	-0.238771	2.827368
H	4.456689	-2.231692	0.409967
H	4.427683	-0.840299	1.495973
H	5.473891	-0.847603	0.076105
H	4.411802	-0.443084	-2.283044
H	3.651776	-1.990285	-1.982240
H	2.665776	-0.592414	-2.443836
H	0.037801	2.809010	1.529212
H	1.222201	3.355603	0.360327
H	-0.525795	3.434403	-1.404474
H	-0.846609	4.498869	-0.050808
H	0.693614	-2.889137	-2.442121
H	2.873157	-3.619845	1.080741
H	-2.091054	1.678354	-1.978672
H	-2.528490	3.781746	1.721896
H	1.896452	-5.349754	-2.582244
H	-4.262129	0.590685	-1.623087
H	-4.702612	2.702920	2.082897

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	1.734591
O2	C9	1.407569
O2	C7	1.407360
O3	C15	1.215584
N4	C7	1.494136
N4	C8	1.488382
N4	C15	1.333659
N5	C15	1.429000
N5	C18	1.372957
N5	C19	1.358345
N6	C22	1.370598
N6	C19	1.302787
C7	C10	1.536465
C7	C11	1.517894
C8	C9	1.530326
C8	C12	1.525451
C8	C13	1.521483
C9	H27	1.096976
C9	H26	1.089081
C10	C14	1.523601
C10	H29	1.094750
C10	H28	1.088793
C11	H32	1.089829
C11	H31	1.089632
C11	H30	1.086937
C12	H35	1.090539
C12	H34	1.090031
C12	H33	1.087778
C13	H36	1.091300
C13	H38	1.090643
C13	H37	1.088300
C14	C16	1.531953
C14	H39	1.093348
C14	H40	1.091412
C16	C17	1.502587
C16	H41	1.092803
C16	H42	1.092157
C17	C21	1.393528
C17	C20	1.392206
C18	C22	1.359411
C18	H43	1.077064
C19	H44	1.078244
C20	C23	1.387787
C20	H45	1.083219
C21	C24	1.386456
C21	H46	1.083578
C22	H47	1.077988
C23	C25	1.384844
C23	H48	1.081478
C24	C25	1.386371
C24	H49	1.081548

Solvation input


CPCM Dielectric	-0.03960670Eh
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	-1513.51174279	Eh
Nuclear Repulsion	2394.24190198	Eh
Electronic Energy	-3907.75364478	Eh
One Electron Energy	-6825.73169478	Eh
Two Electron Energy	2917.97805001	Eh
Potential Energy	-3021.67639814	Eh
Kinetic Energy	1508.16465534	Eh
Virial Ratio	2.00354543
Dispersion correction	-0.028533819	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.88112	-32.65291	2.22821
y	8.35051	-5.77889	2.57162
z	-2.70274	1.75297	-0.94977
μ [Debye]			8.97949

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51174279	Eh
Final Single Point Energy	-1513.54027661
CPCM Dielectric	-0.0396067	Eh
Nuclear Repulsion	2394.24190198	Eh
Dispersion correction	-0.028533819	Eh

Report data

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