oxpoconazole_CONF11_octanol

Title:	oxpoconazole_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435820
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_CONF11_octanol
Cl	-5.479641	-0.762155	-0.040704
O	3.242659	1.465083	1.005199
O	1.926188	-1.545170	-1.948043
N	2.529989	-0.344739	-0.123151
N	0.511268	-1.563275	-0.181491
N	-1.626634	-2.078764	-0.044404
C	2.230343	0.491522	1.081600
C	3.871878	-0.009083	-0.662239
C	4.393651	0.839054	0.495766
C	0.889834	1.219187	1.040660
C	2.375495	-0.283101	2.391454
C	4.749397	-1.234747	-0.865353
C	3.795653	0.838965	-1.930686
C	0.624884	2.070049	-0.192424
C	1.715095	-1.144083	-0.822031
C	-0.677878	2.871560	-0.079786
C	-1.904626	2.003822	-0.060647
C	0.374967	-2.366145	0.927601
C	-0.727411	-1.450999	-0.739964
C	-2.494026	1.584669	-1.251047
C	-2.459831	1.557422	1.135422
C	-0.950693	-2.664136	0.991548
C	-3.594299	0.741335	-1.255924
C	-3.555748	0.708267	1.151906
C	-4.111936	0.303470	-0.048654
H	4.889140	0.220883	1.255471
H	5.099730	1.602660	0.169719
H	0.875759	1.862904	1.926598
H	0.084094	0.501441	1.197377
H	3.224309	-0.967021	2.382339
H	1.483258	-0.856583	2.628089
H	2.521848	0.427407	3.205942
H	4.726169	-1.890393	0.006346
H	5.783133	-0.914818	-1.009793
H	4.462938	-1.814743	-1.740301
H	4.804330	1.130058	-2.228759
H	3.350179	0.298714	-2.762478
H	3.223386	1.753242	-1.769299
H	1.445408	2.774851	-0.339489
H	0.581571	1.454348	-1.095476
H	-0.733219	3.561741	-0.924567
H	-0.642909	3.488687	0.822231
H	1.212043	-2.689786	1.520698
H	-0.900308	-0.876934	-1.636560
H	-2.090815	1.922479	-2.198924
H	-2.034411	1.877022	2.079470
H	-1.449831	-3.278622	1.724844
H	-4.037292	0.429188	-2.192284
H	-3.966750	0.369313	2.093394

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	1.733850
O2	C9	1.405780
O2	C7	1.406571
O3	C15	1.213810
N4	C15	1.338445
N4	C8	1.484570
N4	C7	1.496845
N5	C19	1.363387
N5	C18	1.375959
N5	C15	1.426609
N6	C19	1.298651
N6	C22	1.368486
C7	C10	1.525823
C7	C11	1.528669
C8	C12	1.521035
C8	C13	1.527728
C8	C9	1.527272
C9	H26	1.097632
C9	H27	1.089930
C10	H28	1.095197
C10	C14	1.521401
C10	H29	1.090384
C11	H30	1.090099
C11	H31	1.086722
C11	H32	1.090702
C12	H35	1.088112
C12	H34	1.091709
C12	H33	1.090995
C13	H37	1.087288
C13	H36	1.091335
C13	H38	1.090613
C14	C16	1.533720
C14	H40	1.093831
C14	H39	1.091620
C16	C17	1.502746
C16	H42	1.093482
C16	H41	1.092276
C17	C21	1.392159
C17	C20	1.392887
C18	C22	1.360243
C18	H43	1.075734
C19	H44	1.078577
C20	H45	1.084051
C20	C23	1.386303
C21	C24	1.386496
C21	H46	1.083676
C22	H47	1.079099
C23	C25	1.384621
C23	H48	1.081873
C24	H49	1.081763
C24	C25	1.383673

Solvation input


CPCM Dielectric	-0.02967669Eh
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	-1513.51891347	Eh
Nuclear Repulsion	2523.28036712	Eh
Electronic Energy	-4036.79928059	Eh
One Electron Energy	-7084.38232952	Eh
Two Electron Energy	3047.58304893	Eh
Potential Energy	-3021.67953347	Eh
Kinetic Energy	1508.16062000	Eh
Virial Ratio	2.00355287
Dispersion correction	-0.033114884	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.67138	-34.68815	2.98323
y	10.78391	-9.35572	1.42819
z	3.11188	-1.71268	1.39920
μ [Debye]			9.12826

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51891347	Eh
Final Single Point Energy	-1513.55202836
CPCM Dielectric	-0.02967669	Eh
Nuclear Repulsion	2523.28036712	Eh
Dispersion correction	-0.033114884	Eh

Report data

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