oxpoconazole_CONF382_octanol

Title:	oxpoconazole_CONF382_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212023
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_CONF382_octanol
Cl	-6.037262	1.824679	-2.036459
O	2.992383	1.555898	-0.229278
O	1.588115	-1.302145	2.404914
N	2.307484	-0.510740	0.405775
N	1.707907	-2.768444	0.674615
N	0.659132	-4.601905	0.062474
C	2.572960	0.860735	0.923894
C	2.622035	-0.599700	-1.042291
C	2.553358	0.887276	-1.383937
C	1.333815	1.528822	1.533585
C	3.732467	0.881562	1.908406
C	4.031895	-1.131257	-1.280023
C	1.604951	-1.349678	-1.889625
C	0.070140	1.517115	0.684076
C	1.870873	-1.460057	1.236419
C	-1.132189	2.074486	1.449909
C	-2.381262	2.034538	0.616631
C	2.675751	-3.725405	0.499129
C	0.512254	-3.358349	0.419242
C	-2.762913	3.122507	-0.163717
C	-3.158871	0.880483	0.557341
C	2.002900	-4.845521	0.114263
C	-3.883299	3.069010	-0.980125
C	-4.282039	0.805558	-0.252619
C	-4.634402	1.905421	-1.018410
H	3.215215	1.144116	-2.212849
H	1.534226	1.177364	-1.665806
H	1.619102	2.564912	1.740894
H	1.125176	1.077731	2.503196
H	3.480700	0.391634	2.845882
H	3.996725	1.914868	2.138079
H	4.612719	0.393344	1.489124
H	4.784326	-0.543124	-0.754227
H	4.264165	-1.088815	-2.345182
H	4.136101	-2.169664	-0.972410
H	1.731657	-2.429954	-1.866517
H	0.579550	-1.102114	-1.613965
H	1.739940	-1.043365	-2.929107
H	0.211485	2.109694	-0.222947
H	-0.169396	0.500267	0.358420
H	-0.923655	3.101120	1.761970
H	-1.278768	1.493057	2.364188
H	3.718673	-3.539459	0.690279
H	-0.420631	-2.821133	0.495370
H	-2.179218	4.035085	-0.137727
H	-2.889680	0.017973	1.155904
H	2.419138	-5.812821	-0.119822
H	-4.163490	3.927249	-1.576087
H	-4.872645	-0.100313	-0.280950

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	1.735212
O2	C7	1.410310
O2	C9	1.404648
O3	C15	1.212546
N4	C7	1.489922
N4	C8	1.484504
N4	C15	1.334841
N5	C15	1.433199
N5	C18	1.372331
N5	C19	1.357494
N6	C22	1.366654
N6	C19	1.302032
C7	C10	1.534126
C7	C11	1.521234
C8	C9	1.527264
C8	C12	1.525377
C8	C13	1.521480
C9	H27	1.096463
C9	H26	1.091383
C10	C14	1.522720
C10	H28	1.094463
C10	H29	1.089568
C11	H31	1.091010
C11	H32	1.090412
C11	H30	1.087326
C12	H34	1.091015
C12	H33	1.090190
C12	H35	1.088014
C13	H38	1.092050
C13	H37	1.090286
C13	H36	1.087927
C14	C16	1.530607
C14	H40	1.094262
C14	H39	1.092620
C16	C17	1.502042
C16	H42	1.093367
C16	H41	1.093090
C17	C21	1.392851
C17	C20	1.392220
C18	C22	1.362171
C18	H43	1.076476
C19	H44	1.079199
C20	C23	1.387317
C20	H45	1.083593
C21	C24	1.386779
C21	H46	1.083820
C22	H47	1.078758
C23	C25	1.385482
C23	H48	1.081782
C24	C25	1.385747
C24	H49	1.081767

Solvation input


CPCM Dielectric	-0.03166096Eh
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	-1513.52170771	Eh
Nuclear Repulsion	2392.68127775	Eh
Electronic Energy	-3906.20298546	Eh
One Electron Energy	-6822.00815113	Eh
Two Electron Energy	2915.80516567	Eh
Potential Energy	-3021.67643177	Eh
Kinetic Energy	1508.15472406	Eh
Virial Ratio	2.00355864
Dispersion correction	-0.028738847	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.34710	-31.22862	2.11848
y	0.58232	0.89996	1.48228
z	3.40827	-4.27704	-0.86877
μ [Debye]			6.93304

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52170771	Eh
Final Single Point Energy	-1513.55044656
CPCM Dielectric	-0.03166096	Eh
Nuclear Repulsion	2392.68127775	Eh
Dispersion correction	-0.028738847	Eh

Report data

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