oxpoconazole_CONF263_octanol

Title:	oxpoconazole_CONF263_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435778
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_CONF263_octanol
Cl	-6.380806	3.939280	1.055671
O	2.067020	0.983417	0.791857
O	4.406917	-2.465183	-0.704994
N	2.898224	-0.843906	-0.220949
N	2.301826	-3.118810	-0.160303
N	0.731511	-4.585763	-0.635742
C	1.673149	-0.326397	0.464938
C	3.829963	0.269753	-0.524113
C	2.902797	1.449344	-0.238453
C	0.472113	-0.300200	-0.491131
C	1.360672	-1.025548	1.777331
C	5.013948	0.295951	0.440834
C	4.286970	0.285690	-1.974922
C	-0.702430	0.527770	0.015981
C	3.294278	-2.109826	-0.379633
C	-1.860376	0.523599	-0.984040
C	-3.008937	1.365590	-0.507630
C	2.372551	-4.090235	0.807908
C	1.310279	-3.484519	-1.016948
C	-4.044920	0.811452	0.239255
C	-3.039260	2.735665	-0.756655
C	1.378117	-4.968389	0.508390
C	-5.084196	1.592288	0.723887
C	-4.068366	3.534082	-0.281114
C	-5.085792	2.952059	0.458440
H	3.442618	2.327829	0.114926
H	2.330778	1.740150	-1.128781
H	0.130984	-1.321787	-0.660551
H	0.787212	0.078059	-1.468528
H	0.850732	-1.975492	1.637915
H	0.699586	-0.393150	2.369942
H	2.265305	-1.192381	2.362536
H	5.620901	1.181643	0.246467
H	5.656637	-0.573798	0.326159
H	4.680829	0.342813	1.478750
H	4.723260	1.260297	-2.201731
H	5.043500	-0.467582	-2.183483
H	3.449546	0.133039	-2.657235
H	-1.062405	0.138220	0.972349
H	-0.390585	1.558867	0.197600
H	-2.196554	-0.503351	-1.149058
H	-1.505893	0.894529	-1.949652
H	3.087960	-4.051892	1.612258
H	1.084098	-2.923999	-1.910738
H	-4.048626	-0.251894	0.447992
H	-2.247169	3.194661	-1.336688
H	1.094067	-5.854397	1.054209
H	-5.882040	1.141443	1.298776
H	-4.074848	4.595837	-0.488433

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	1.734460
O2	C7	1.406280
O2	C9	1.406112
O3	C15	1.212478
N4	C7	1.496351
N4	C15	1.335887
N4	C8	1.483335
N5	C15	1.432172
N5	C19	1.360422
N5	C18	1.373354
N6	C19	1.301164
N6	C22	1.368773
C7	C11	1.519483
C7	C10	1.535331
C8	C9	1.527309
C8	C13	1.521169
C8	C12	1.527622
C9	H26	1.089963
C9	H27	1.097478
C10	C14	1.523892
C10	H28	1.090281
C10	H29	1.094382
C11	H32	1.090256
C11	H31	1.090023
C11	H30	1.087138
C12	H35	1.091070
C12	H33	1.091156
C12	H34	1.087503
C13	H36	1.091627
C13	H38	1.090932
C13	H37	1.087775
C14	H39	1.093605
C14	C16	1.529999
C14	H40	1.092426
C16	H41	1.093102
C16	C17	1.501702
C16	H42	1.093460
C17	C20	1.392181
C17	C21	1.392853
C18	H43	1.077153
C18	C22	1.360060
C19	H44	1.078982
C20	C23	1.387324
C20	H45	1.083646
C21	C24	1.386603
C21	H46	1.083754
C22	H47	1.078709
C23	C25	1.385439
C23	H48	1.081810
C24	C25	1.385946
C24	H49	1.081826

Solvation input


CPCM Dielectric	-0.03263225Eh
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	-1513.52306014	Eh
Nuclear Repulsion	2333.22056348	Eh
Electronic Energy	-3846.74362362	Eh
One Electron Energy	-6702.94064754	Eh
Two Electron Energy	2856.19702392	Eh
Potential Energy	-3021.67916369	Eh
Kinetic Energy	1508.15610355	Eh
Virial Ratio	2.00355862
Dispersion correction	-0.027491246	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.00093	-30.13082	0.87011
y	-5.97196	7.59927	1.62731
z	-4.30269	4.30435	0.00166
μ [Debye]			4.69046

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52306014	Eh
Final Single Point Energy	-1513.55055138
CPCM Dielectric	-0.03263225	Eh
Nuclear Repulsion	2333.22056348	Eh
Dispersion correction	-0.027491246	Eh

Report data

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