oxpoconazole_CONF50_octanol

Title:	oxpoconazole_CONF50_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211995
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_CONF50_octanol
Cl	-4.438025	1.225505	-2.606833
O	1.590704	1.412106	-0.657218
O	2.081867	-1.266371	2.443487
N	1.692356	-0.619535	0.303241
N	1.881645	-2.890799	0.872324
N	1.320650	-5.017204	0.925886
C	1.785411	0.839473	0.611099
C	1.135919	-0.825355	-1.062204
C	0.666255	0.606592	-1.339600
C	0.662530	1.261790	1.571123
C	3.163134	1.253767	1.089903
C	2.208247	-1.214212	-2.075082
C	-0.052392	-1.773719	-1.128789
C	0.455269	2.774638	1.660414
C	1.890891	-1.517428	1.271867
C	-1.005259	3.138720	1.959013
C	-1.921685	2.700178	0.850417
C	2.844807	-3.562739	0.160100
C	1.003243	-3.821440	1.329665
C	-1.891419	3.343125	-0.386178
C	-2.762845	1.600494	0.993435
C	2.474279	-4.871610	0.205336
C	-2.663499	2.903185	-1.449392
C	-3.540602	1.139856	-0.060468
C	-3.479760	1.795472	-1.277927
H	0.694235	0.851756	-2.401179
H	-0.359683	0.767809	-0.982748
H	0.862829	0.859547	2.563088
H	-0.262385	0.782566	1.240511
H	3.232419	2.342088	1.113029
H	3.938358	0.882461	0.419460
H	3.368414	0.890737	2.093502
H	3.059256	-0.532835	-2.045049
H	1.786736	-1.179103	-3.080748
H	2.573202	-2.227290	-1.921618
H	0.233261	-2.824110	-1.118748
H	-0.764184	-1.593705	-0.322077
H	-0.578579	-1.602210	-2.070126
H	1.090628	3.198683	2.441234
H	0.747198	3.263838	0.728957
H	-1.078602	4.220244	2.097268
H	-1.316625	2.681488	2.901509
H	3.705000	-3.071677	-0.261351
H	0.145990	-3.553192	1.928414
H	-1.249930	4.204719	-0.530177
H	-2.813037	1.080917	1.942978
H	2.982286	-5.713594	-0.238288
H	-2.623812	3.417063	-2.400578
H	-4.181516	0.278565	0.072921

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	1.734683
O2	C7	1.405150
O2	C9	1.403248
O3	C15	1.213340
N4	C7	1.494035
N4	C8	1.488766
N4	C15	1.335614
N5	C15	1.430338
N5	C18	1.373480
N5	C19	1.358986
N6	C22	1.367936
N6	C19	1.301398
C7	C10	1.536509
C7	C11	1.516250
C8	C9	1.532320
C8	C12	1.525457
C8	C13	1.521812
C9	H27	1.098127
C9	H26	1.089880
C10	C14	1.529588
C10	H29	1.092899
C10	H28	1.088997
C11	H30	1.090769
C11	H31	1.090107
C11	H32	1.086803
C12	H34	1.090994
C12	H33	1.090593
C12	H35	1.087690
C13	H38	1.091972
C13	H37	1.090797
C13	H36	1.088586
C14	C16	1.534555
C14	H39	1.092326
C14	H40	1.091857
C16	C17	1.503709
C16	H42	1.092844
C16	H41	1.092789
C17	C20	1.394082
C17	C21	1.391873
C18	C22	1.361059
C18	H43	1.076427
C19	H44	1.079509
C20	C23	1.385669
C20	H45	1.083784
C21	C24	1.388454
C21	H46	1.083564
C22	H47	1.078800
C23	C25	1.386618
C23	H48	1.081850
C24	C25	1.384103
C24	H49	1.081844

Solvation input


CPCM Dielectric	-0.02985170Eh
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	-1513.52032717	Eh
Nuclear Repulsion	2473.15735047	Eh
Electronic Energy	-3986.67767764	Eh
One Electron Energy	-6982.93672426	Eh
Two Electron Energy	2996.25904662	Eh
Potential Energy	-3021.67711509	Eh
Kinetic Energy	1508.15678792	Eh
Virial Ratio	2.00355635
Dispersion correction	-0.031157679	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.70986	-18.40332	0.30654
y	5.09244	-3.15347	1.93897
z	5.40368	-6.43177	-1.02809
μ [Debye]			5.63255

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52032717	Eh
Final Single Point Energy	-1513.55148485
CPCM Dielectric	-0.0298517	Eh
Nuclear Repulsion	2473.15735047	Eh
Dispersion correction	-0.031157679	Eh

Report data

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