oxpoconazole_CONF104_water

Title:	oxpoconazole_CONF104_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211952
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_CONF104_water
Cl	-5.937374	1.629217	-1.918467
O	2.905611	1.699037	0.031424
O	1.879924	-1.611255	2.286369
N	2.375198	-0.459157	0.394410
N	1.602965	-2.667836	0.294270
N	0.308704	-4.029849	-0.853409
C	2.596437	0.835277	1.100056
C	2.835812	-0.377175	-1.018247
C	3.607273	0.942527	-0.926844
C	1.339837	1.364026	1.786212
C	3.769090	0.765897	2.073408
C	3.781020	-1.496833	-1.428964
C	1.691435	-0.234869	-2.016484
C	0.088030	1.385735	0.922872
C	1.975402	-1.531402	1.077217
C	-1.127035	1.910338	1.689476
C	-2.361414	1.864395	0.836049
C	2.211537	-3.898124	0.329421
C	0.454439	-2.811853	-0.416167
C	-3.073610	0.676128	0.686394
C	-2.785771	2.979119	0.119067
C	1.408148	-4.713766	-0.403691
C	-4.172839	0.593348	-0.154362
C	-3.884395	2.918347	-0.726789
C	-4.567550	1.720609	-0.857972
H	4.647891	0.770750	-0.624099
H	3.615196	1.483158	-1.872921
H	1.572087	2.378213	2.125311
H	1.155364	0.783904	2.691004
H	4.677092	0.397112	1.594668
H	3.555324	0.123075	2.922775
H	3.972392	1.766687	2.456352
H	4.323543	-1.182169	-2.322114
H	3.264916	-2.420725	-1.683000
H	4.518841	-1.708359	-0.654183
H	2.103454	0.013476	-2.995347
H	1.126972	-1.156767	-2.138807
H	0.999998	0.558985	-1.735499
H	0.244586	2.003412	0.035580
H	-0.143487	0.379260	0.562646
H	-0.938871	2.933694	2.022748
H	-1.274380	1.306935	2.589009
H	3.147599	-4.064859	0.835116
H	-0.252097	-2.006824	-0.544411
H	-2.767888	-0.206973	1.234920
H	-2.251830	3.916531	0.216614
H	1.563465	-5.755680	-0.632457
H	-4.711936	-0.338667	-0.256467
H	-4.198418	3.795945	-1.275217

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	1.734768
O2	C7	1.408419
O2	C9	1.408160
O3	C15	1.215541
N4	C7	1.490786
N4	C8	1.488115
N4	C15	1.332581
N5	C15	1.429405
N5	C18	1.373027
N5	C19	1.358151
N6	C22	1.370681
N6	C19	1.302280
C7	C10	1.526247
C7	C11	1.525563
C8	C9	1.531378
C8	C13	1.525230
C8	C12	1.521756
C9	H26	1.097291
C9	H27	1.089682
C10	C14	1.520805
C10	H28	1.094305
C10	H29	1.090514
C11	H30	1.090716
C11	H32	1.090669
C11	H31	1.086435
C12	H33	1.091358
C12	H35	1.090600
C12	H34	1.088335
C13	H36	1.090691
C13	H38	1.089606
C13	H37	1.087877
C14	C16	1.529468
C14	H40	1.093780
C14	H39	1.092393
C16	C17	1.501379
C16	H42	1.093145
C16	H41	1.092581
C17	C20	1.393412
C17	C21	1.391672
C18	C22	1.359470
C18	H43	1.076912
C19	H44	1.078755
C20	C23	1.386372
C20	H45	1.083612
C21	C24	1.387855
C21	H46	1.083213
C22	H47	1.077981
C23	C25	1.386211
C23	H48	1.081528
C24	C25	1.385094
C24	H49	1.081463

Solvation input


CPCM Dielectric	-0.03663935Eh
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	-1513.51224872	Eh
Nuclear Repulsion	2404.48774128	Eh
Electronic Energy	-3917.99999000	Eh
One Electron Energy	-6845.95293677	Eh
Two Electron Energy	2927.95294677	Eh
Potential Energy	-3021.67998355	Eh
Kinetic Energy	1508.16773483	Eh
Virial Ratio	2.00354371
Dispersion correction	-0.028977405	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.29965	-31.50121	2.79844
y	1.46159	-0.04865	1.41294
z	4.92014	-5.29175	-0.37162
μ [Debye]			8.02409

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51224872	Eh
Final Single Point Energy	-1513.54122612
CPCM Dielectric	-0.03663935	Eh
Nuclear Repulsion	2404.48774128	Eh
Dispersion correction	-0.028977405	Eh

Report data

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