oxpoconazole_CONF140_octanol

Title:	oxpoconazole_CONF140_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435815
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF140_octanol
Cl	-5.988821	1.390533	-2.007024
O	2.945690	1.648326	-0.261577
O	1.887648	-1.265981	2.461381
N	2.369059	-0.421504	0.411792
N	1.573466	-2.617133	0.664527
N	1.464192	-4.799634	0.408445
C	2.625978	0.956444	0.919738
C	2.811115	-0.552222	-1.001691
C	3.614275	0.748056	-1.107471
C	1.387694	1.609898	1.529840
C	3.805799	1.001441	1.887380
C	3.721466	-1.743099	-1.265089
C	1.654757	-0.522753	-1.995481
C	0.127914	1.534314	0.680327
C	1.966379	-1.374995	1.255865
C	-1.066584	2.201206	1.365120
C	-2.321146	2.029175	0.557708
C	0.400802	-2.871231	-0.005617
C	2.157046	-3.819636	0.911130
C	-2.727002	2.991873	-0.361808
C	-3.078099	0.864566	0.666443
C	0.359898	-4.222770	-0.156533
C	-3.852112	2.806465	-1.152595
C	-4.204829	0.659160	-0.114689
C	-4.581968	1.636322	-1.022521
H	4.656158	0.595148	-0.797202
H	3.621292	1.148768	-2.121089
H	1.645186	2.657322	1.715353
H	1.200226	1.171162	2.510687
H	4.697529	0.534742	1.466700
H	3.581221	0.502814	2.826251
H	4.044452	2.042198	2.110466
H	4.463475	-1.872845	-0.476260
H	4.262770	-1.568988	-2.197097
H	3.176380	-2.676496	-1.392003
H	1.014453	0.347176	-1.852934
H	2.054798	-0.476677	-3.009628
H	1.038449	-1.417226	-1.940705
H	0.292666	2.007145	-0.290670
H	-0.130322	0.491375	0.476234
H	-0.858851	3.263623	1.514955
H	-1.204818	1.765482	2.358466
H	-0.298250	-2.098153	-0.275945
H	3.094286	-3.902833	1.439397
H	-2.159102	3.908696	-0.467120
H	-2.788513	0.098732	1.376687
H	-0.409442	-4.807400	-0.636061
H	-4.152287	3.568484	-1.859361
H	-4.780017	-0.251367	-0.012565

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	1.734616
O2	C7	1.405853
O2	C9	1.404645
O3	C15	1.212993
N4	C7	1.490891
N4	C15	1.335573
N4	C8	1.486753
N5	C15	1.430723
N5	C19	1.359188
N5	C18	1.374336
N6	C19	1.301205
N6	C22	1.368005
C7	C10	1.527277
C7	C11	1.526543
C8	C12	1.521941
C8	C13	1.525008
C8	C9	1.531985
C9	H27	1.089973
C9	H26	1.097801
C10	H28	1.094447
C10	C14	1.521325
C10	H29	1.090731
C11	H32	1.090824
C11	H30	1.090854
C11	H31	1.086528
C12	H34	1.091771
C12	H33	1.090717
C12	H35	1.088327
C13	H37	1.091169
C13	H36	1.089534
C13	H38	1.087620
C14	H39	1.092496
C14	C16	1.529873
C14	H40	1.093646
C16	H41	1.092856
C16	C17	1.501810
C16	H42	1.093481
C17	C20	1.391767
C17	C21	1.393239
C18	C22	1.360554
C18	H43	1.076755
C19	H44	1.079077
C20	C23	1.387657
C20	H45	1.083589
C21	H46	1.083886
C21	C24	1.386319
C22	H47	1.078714
C23	H48	1.081802
C23	C25	1.385223
C24	H49	1.081818
C24	C25	1.386087

Solvation input


CPCM Dielectric	-0.03081384Eh
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	-1513.52287263	Eh
Nuclear Repulsion	2400.93385929	Eh
Electronic Energy	-3914.45673192	Eh
One Electron Energy	-6838.56287366	Eh
Two Electron Energy	2924.10614174	Eh
Potential Energy	-3021.68230301	Eh
Kinetic Energy	1508.15943038	Eh
Virial Ratio	2.00355628
Dispersion correction	-0.028887431	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.55151	-30.84563	1.70588
y	2.93758	-1.13625	1.80133
z	2.91395	-3.95548	-1.04154
μ [Debye]			6.83911

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52287263	Eh
Final Single Point Energy	-1513.55176006
CPCM Dielectric	-0.03081384	Eh
Nuclear Repulsion	2400.93385929	Eh
Dispersion correction	-0.028887431	Eh

Report data

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