oxpoconazole_CONF262_octanol

Title:	oxpoconazole_CONF262_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212107
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_CONF262_octanol
Cl	-6.428927	3.790125	1.162130
O	2.130625	1.011159	0.798322
O	4.390076	-2.484673	-0.732680
N	2.930562	-0.825292	-0.226172
N	2.256070	-3.079316	-0.223148
N	0.663112	-4.499122	-0.763502
C	1.709382	-0.284313	0.451768
C	3.897805	0.266369	-0.493867
C	2.995275	1.465788	-0.212280
C	0.524177	-0.221846	-0.520147
C	1.364446	-0.990390	1.752560
C	5.061761	0.242892	0.495088
C	4.388140	0.293233	-1.933580
C	-0.659599	0.584362	0.000289
C	3.287310	-2.099563	-0.408947
C	-1.804304	0.607925	-1.014976
C	-2.979504	1.393545	-0.509226
C	2.251852	-4.047715	0.751002
C	1.293795	-3.419184	-1.122933
C	-3.971960	0.783425	0.253476
C	-3.079954	2.762316	-0.743659
C	1.244756	-4.896015	0.409584
C	-5.034520	1.509535	0.770216
C	-4.134584	3.506719	-0.236440
C	-5.105303	2.870689	0.520656
H	3.548525	2.328709	0.156334
H	2.445157	1.775152	-1.109599
H	0.187393	-1.236194	-0.733561
H	0.854209	0.193954	-1.476743
H	0.822322	-1.919550	1.596380
H	0.723498	-0.342911	2.350464
H	2.259335	-1.196828	2.339709
H	5.673949	-0.649015	0.382063
H	4.710417	0.290523	1.526748
H	5.704221	1.107414	0.321864
H	4.867240	1.254509	-2.127833
H	5.119496	-0.484845	-2.140560
H	3.561847	0.188867	-2.638494
H	-1.029501	0.158636	0.936953
H	-0.354194	1.609566	0.222135
H	-2.112129	-0.417173	-1.237032
H	-1.447196	1.037858	-1.954426
H	2.929653	-4.030108	1.587924
H	1.124992	-2.854735	-2.026995
H	-3.922295	-0.281164	0.449602
H	-2.323829	3.263577	-1.336340
H	0.908282	-5.769333	0.946102
H	-5.797029	1.015952	1.357665
H	-4.195978	4.568726	-0.432954

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	1.734598
O2	C7	1.405629
O2	C9	1.405569
O3	C15	1.212108
N4	C7	1.497846
N4	C8	1.482883
N4	C15	1.335830
N5	C15	1.434536
N5	C18	1.373602
N5	C19	1.360550
N6	C22	1.368198
N6	C19	1.301237
C7	C10	1.534025
C7	C11	1.519732
C8	C12	1.527539
C8	C9	1.527239
C8	C13	1.521159
C9	H27	1.097049
C9	H26	1.089309
C10	C14	1.523860
C10	H29	1.094023
C10	H28	1.089895
C11	H32	1.090040
C11	H31	1.089740
C11	H30	1.087028
C12	H35	1.090944
C12	H34	1.090887
C12	H33	1.087680
C13	H36	1.091477
C13	H38	1.091126
C13	H37	1.087717
C14	C16	1.530251
C14	H39	1.093348
C14	H40	1.092488
C16	C17	1.501358
C16	H42	1.093131
C16	H41	1.093111
C17	C20	1.392455
C17	C21	1.392330
C18	C22	1.360302
C18	H43	1.077108
C19	H44	1.079085
C20	C23	1.386827
C20	H45	1.083643
C21	C24	1.386958
C21	H46	1.083632
C22	H47	1.078773
C23	C25	1.385652
C23	H48	1.081730
C24	C25	1.385649
C24	H49	1.081779

Solvation input


CPCM Dielectric	-0.03249097Eh
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	-1513.52285247	Eh
Nuclear Repulsion	2334.19444894	Eh
Electronic Energy	-3847.71730141	Eh
One Electron Energy	-6704.90838280	Eh
Two Electron Energy	2857.19108139	Eh
Potential Energy	-3021.68375229	Eh
Kinetic Energy	1508.16089983	Eh
Virial Ratio	2.00355529
Dispersion correction	-0.027502625	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.64577	-30.69336	0.95242
y	-5.32204	7.00022	1.67818
z	-4.45811	4.50229	0.04419
μ [Debye]			4.90596

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52285247	Eh
Final Single Point Energy	-1513.55035509
CPCM Dielectric	-0.03249097	Eh
Nuclear Repulsion	2334.19444894	Eh
Dispersion correction	-0.027502625	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License