oxpoconazole_CONF22_octanol

Title:	oxpoconazole_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435787
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_CONF22_octanol
Cl	-4.233693	1.194606	-2.779501
O	1.732459	1.403072	-0.549875
O	1.907403	-1.354916	2.515264
N	1.656359	-0.640379	0.375238
N	1.710309	-2.928591	0.889739
N	2.438570	-4.891586	0.212505
C	1.807107	0.804573	0.718615
C	1.116260	-0.789353	-1.004242
C	0.781924	0.680800	-1.287793
C	0.642276	1.265053	1.611152
C	3.166381	1.142296	1.297709
C	2.169653	-1.272797	-1.994772
C	-0.154296	-1.623022	-1.095236
C	0.460276	2.782150	1.671938
C	1.760521	-1.568038	1.330227
C	-1.004764	3.179588	1.901223
C	-1.881073	2.732709	0.763819
C	0.767082	-3.847210	1.279560
C	2.705679	-3.619468	0.271884
C	-1.811168	3.368008	-0.475045
C	-2.716483	1.625494	0.883117
C	1.226331	-5.045578	0.828923
C	-2.534919	2.909741	-1.564603
C	-3.445206	1.146364	-0.196862
C	-3.341889	1.791898	-1.417083
H	0.882940	0.932233	-2.343439
H	-0.243158	0.923322	-0.979421
H	0.781267	0.869750	2.616630
H	-0.273136	0.799843	1.237587
H	3.968994	0.741009	0.678126
H	3.282671	0.760846	2.308645
H	3.284453	2.225956	1.340397
H	2.433235	-2.317630	-1.845237
H	3.080865	-0.676418	-1.936333
H	1.778824	-1.188726	-3.009813
H	-0.864273	-1.363965	-0.307982
H	-0.640346	-1.416402	-2.050867
H	0.028817	-2.695232	-1.061021
H	1.070267	3.205949	2.472957
H	0.800634	3.252405	0.747217
H	-1.061435	4.265167	2.012015
H	-1.365262	2.750127	2.839303
H	-0.131954	-3.566336	1.801985
H	3.605148	-3.140188	-0.081931
H	-1.174249	4.235884	-0.600611
H	-2.797901	1.113381	1.834592
H	0.748306	-6.008962	0.913357
H	-2.463962	3.416009	-2.518105
H	-4.079600	0.277556	-0.082555

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	1.734432
O2	C7	1.404578
O2	C9	1.403466
O3	C15	1.212975
N4	C7	1.492822
N4	C15	1.335442
N4	C8	1.488914
N5	C18	1.373135
N5	C15	1.430963
N5	C19	1.360080
N6	C19	1.301214
N6	C22	1.368652
C7	C11	1.515596
C7	C10	1.538017
C8	C12	1.524633
C8	C9	1.534122
C8	C13	1.522365
C9	H26	1.089868
C9	H27	1.097590
C10	C14	1.529184
C10	H29	1.092680
C10	H28	1.089297
C11	H32	1.090909
C11	H31	1.086747
C11	H30	1.090460
C12	H33	1.087893
C12	H35	1.090928
C12	H34	1.090592
C13	H38	1.088272
C13	H36	1.091305
C13	H37	1.091864
C14	C16	1.535210
C14	H40	1.091830
C14	H39	1.092395
C16	C17	1.503764
C16	H41	1.092689
C16	H42	1.092881
C17	C21	1.392145
C17	C20	1.394014
C18	C22	1.360172
C18	H43	1.077072
C19	H44	1.078860
C20	H45	1.083809
C20	C23	1.385987
C21	C24	1.388149
C21	H46	1.083602
C22	H47	1.078770
C23	H48	1.081900
C23	C25	1.386555
C24	H49	1.081827
C24	C25	1.384315

Solvation input


CPCM Dielectric	-0.02972308Eh
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	-1513.51966490	Eh
Nuclear Repulsion	2480.98239764	Eh
Electronic Energy	-3994.50206254	Eh
One Electron Energy	-6998.51837783	Eh
Two Electron Energy	3004.01631529	Eh
Potential Energy	-3021.68102072	Eh
Kinetic Energy	1508.16135582	Eh
Virial Ratio	2.00355288
Dispersion correction	-0.031566606	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.95161	-16.68735	-0.73574
y	5.28371	-3.35017	1.93354
z	7.51141	-7.96302	-0.45161
μ [Debye]			5.38228

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.5196649	Eh
Final Single Point Energy	-1513.55123151
CPCM Dielectric	-0.02972308	Eh
Nuclear Repulsion	2480.98239764	Eh
Dispersion correction	-0.031566606	Eh

Report data

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