oxpoconazole_CONF92_octanol

Title:	oxpoconazole_CONF92_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211955
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_octanol
Cl	-5.117037	4.785004	0.698744
O	1.580232	1.335106	0.140063
O	1.126127	-2.493483	1.613497
N	1.969270	-0.879860	0.258643
N	2.518743	-3.140370	-0.058357
N	2.886892	-4.679054	-1.588173
C	1.166749	0.213598	0.879492
C	3.027194	-0.318294	-0.623198
C	2.932322	1.147878	-0.188350
C	-0.338017	0.050935	0.682419
C	1.507208	0.405283	2.356184
C	4.426732	-0.845327	-0.339760
C	2.687599	-0.435206	-2.105506
C	-0.791368	-0.181073	-0.750942
C	1.816018	-2.137761	0.681244
C	-2.313218	-0.311207	-0.872035
C	-3.043507	0.944333	-0.485380
C	3.454540	-3.995563	0.469590
C	2.197609	-3.616437	-1.291403
C	-3.051399	2.047961	-1.336571
C	-3.696244	1.058118	0.738418
C	3.683119	-4.920135	-0.501484
C	-3.684631	3.229139	-0.983421
C	-4.336302	2.231873	1.111875
C	-4.322672	3.311213	0.244860
H	3.590837	1.349538	0.666142
H	3.203202	1.834551	-0.990308
H	-0.796122	0.963913	1.074276
H	-0.695552	-0.757621	1.321781
H	1.153939	-0.421035	2.967161
H	1.026406	1.315809	2.716170
H	2.581109	0.504857	2.519992
H	4.618281	-1.820713	-0.782692
H	4.631362	-0.900564	0.730247
H	5.152149	-0.155049	-0.774872
H	2.726889	-1.461697	-2.462256
H	1.700495	-0.031624	-2.329817
H	3.417599	0.128748	-2.688029
H	-0.450107	0.633438	-1.394364
H	-0.345805	-1.097224	-1.147162
H	-2.658331	-1.144835	-0.255194
H	-2.556561	-0.570790	-1.905233
H	3.878062	-3.854617	1.449844
H	1.432850	-3.163205	-1.902551
H	-2.556857	1.990244	-2.299320
H	-3.711205	0.216623	1.420839
H	4.378948	-5.744021	-0.476035
H	-3.681084	4.072788	-1.660644
H	-4.837882	2.297291	2.068117

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	1.734672
O2	C7	1.405526
O2	C9	1.403943
O3	C15	1.213088
N4	C7	1.491692
N4	C8	1.487348
N4	C15	1.335812
N5	C15	1.430404
N5	C18	1.373244
N5	C19	1.360209
N6	C22	1.368572
N6	C19	1.300899
C7	C11	1.527506
C7	C10	1.526309
C8	C9	1.532238
C8	C13	1.525198
C8	C12	1.522106
C9	H26	1.097481
C9	H27	1.089969
C10	C14	1.521144
C10	H28	1.094048
C10	H29	1.091044
C11	H32	1.090876
C11	H31	1.090788
C11	H30	1.086689
C12	H35	1.091804
C12	H34	1.090798
C12	H33	1.088236
C13	H38	1.090998
C13	H37	1.089756
C13	H36	1.087427
C14	C16	1.532196
C14	H40	1.093092
C14	H39	1.092648
C16	C17	1.503065
C16	H41	1.092946
C16	H42	1.092748
C17	C20	1.393766
C17	C21	1.391652
C18	C22	1.360171
C18	H43	1.077095
C19	H44	1.078785
C20	C23	1.385958
C20	H45	1.083877
C21	C24	1.388108
C21	H46	1.083529
C22	H47	1.078709
C23	C25	1.386545
C23	H48	1.081844
C24	C25	1.384513
C24	H49	1.081786

Solvation input


CPCM Dielectric	-0.03147662Eh
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	-1513.52277293	Eh
Nuclear Repulsion	2385.60982469	Eh
Electronic Energy	-3899.13259762	Eh
One Electron Energy	-6808.12356336	Eh
Two Electron Energy	2908.99096574	Eh
Potential Energy	-3021.68072639	Eh
Kinetic Energy	1508.15795346	Eh
Virial Ratio	2.00355720
Dispersion correction	-0.029061698	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.69791	-25.02337	1.67454
y	-11.82156	12.94999	1.12843
z	-4.88162	4.63861	-0.24301
μ [Debye]			5.16960

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52277293	Eh
Final Single Point Energy	-1513.55183462
CPCM Dielectric	-0.03147662	Eh
Nuclear Repulsion	2385.60982469	Eh
Dispersion correction	-0.029061698	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License