oxpoconazole_CONF14_water

Title:	oxpoconazole_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211943
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_CONF14_water
Cl	-4.524678	-1.198749	0.457098
O	3.349176	1.611139	0.441249
O	0.048899	-0.597150	1.570656
N	1.818605	-0.028986	0.262996
N	0.351223	-1.761818	-0.347179
N	-0.262878	-3.774602	-0.996895
C	2.201554	1.140042	1.106502
C	2.941666	-0.411656	-0.638578
C	4.035675	0.480255	-0.039810
C	1.149601	2.240891	1.096449
C	2.554098	0.733416	2.536721
C	3.349622	-1.874269	-0.527624
C	2.721653	-0.019853	-2.096225
C	0.765028	2.769571	-0.281863
C	0.728615	-0.741339	0.576238
C	-0.654687	3.349021	-0.307353
C	-1.685043	2.270572	-0.123585
C	-0.077283	-1.634256	-1.645407
C	0.197331	-3.067367	-0.005321
C	-1.962546	1.386745	-1.164677
C	-2.326357	2.067703	1.094335
C	-0.450318	-2.885602	-2.023134
C	-2.834185	0.322587	-0.998848
C	-3.201756	1.007479	1.282492
C	-3.441458	0.138310	0.232648
H	4.576767	-0.036690	0.761507
H	4.762349	0.795793	-0.787079
H	1.528274	3.059791	1.713936
H	0.272458	1.862281	1.620218
H	3.245494	-0.109143	2.570587
H	1.672171	0.462216	3.110081
H	3.028932	1.578709	3.035987
H	2.708080	-2.540529	-1.101691
H	3.370142	-2.211975	0.509254
H	4.358056	-1.986718	-0.929293
H	1.965440	-0.629443	-2.583391
H	2.444186	1.028720	-2.202433
H	3.651616	-0.172400	-2.645413
H	1.471418	3.535985	-0.604360
H	0.816601	1.973205	-1.028349
H	-0.812742	3.852512	-1.263652
H	-0.761849	4.110165	0.469340
H	-0.125311	-0.689389	-2.156343
H	0.465203	-3.439854	0.970932
H	-1.486581	1.525699	-2.128865
H	-2.139401	2.742795	1.920716
H	-0.851730	-3.189187	-2.976564
H	-3.027616	-0.357016	-1.817662
H	-3.684149	0.863905	2.239895

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	1.735359
O2	C9	1.407692
O2	C7	1.407668
O3	C15	1.213125
N4	C7	1.491569
N4	C8	1.490147
N4	C15	1.339271
N5	C15	1.427060
N5	C18	1.373057
N5	C19	1.358311
N6	C22	1.370628
N6	C19	1.301996
C7	C11	1.528122
C7	C10	1.522687
C8	C9	1.533259
C8	C13	1.525336
C8	C12	1.522490
C9	H26	1.096413
C9	H27	1.089050
C10	C14	1.525498
C10	H28	1.093289
C10	H29	1.089523
C11	H32	1.090529
C11	H30	1.090450
C11	H31	1.086318
C12	H35	1.091294
C12	H34	1.090680
C12	H33	1.088591
C13	H38	1.090738
C13	H37	1.089850
C13	H36	1.086641
C14	C16	1.533624
C14	H40	1.092749
C14	H39	1.091046
C16	C17	1.502816
C16	H42	1.092738
C16	H41	1.092242
C17	C20	1.393568
C17	C21	1.391319
C18	C22	1.359301
C18	H43	1.075238
C19	H44	1.078690
C20	C23	1.385527
C20	H45	1.084209
C21	C24	1.387732
C21	H46	1.083332
C22	H47	1.078111
C23	C25	1.385396
C23	H48	1.081542
C24	C25	1.383866
C24	H49	1.081636

Solvation input


CPCM Dielectric	-0.03730599Eh
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	-1513.50919497	Eh
Nuclear Repulsion	2572.04122360	Eh
Electronic Energy	-4085.55041858	Eh
One Electron Energy	-7181.87605701	Eh
Two Electron Energy	3096.32563844	Eh
Potential Energy	-3021.68617645	Eh
Kinetic Energy	1508.17698147	Eh
Virial Ratio	2.00353554
Dispersion correction	-0.034051553	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.08940	-29.25341	2.83599
y	13.15808	-11.13818	2.01990
z	-4.08556	3.24633	-0.83922
μ [Debye]			9.10345

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.50919497	Eh
Final Single Point Energy	-1513.54324653
CPCM Dielectric	-0.03730599	Eh
Nuclear Repulsion	2572.0412236	Eh
Dispersion correction	-0.034051553	Eh

Report data

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