oxpoconazole_CONF38_octanol

Title:	oxpoconazole_CONF38_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212026
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_CONF38_octanol
Cl	-3.684783	2.673836	-3.315077
O	1.762155	1.325901	0.345758
O	2.312058	-2.820522	-1.101230
N	1.666594	-0.853139	-0.178144
N	1.825562	-2.809366	1.117027
N	0.904070	-3.971558	2.742931
C	1.479146	0.096037	0.965419
C	1.657253	-0.113520	-1.465977
C	1.246169	1.270483	-0.960242
C	0.024587	0.060168	1.456369
C	2.480278	-0.063578	2.094099
C	3.048792	-0.040180	-2.089865
C	0.627342	-0.648182	-2.448805
C	-0.385434	1.261440	2.305074
C	1.959006	-2.155100	-0.151116
C	-1.906034	1.468829	2.312627
C	-2.426062	1.786589	0.938184
C	2.857316	-3.397617	1.805585
C	0.671293	-3.210447	1.712697
C	-2.159481	3.023191	0.352411
C	-3.110164	0.840553	0.180569
C	2.264865	-4.088408	2.817002
C	-2.546241	3.307310	-0.947613
C	-3.503179	1.102965	-1.124985
C	-3.211290	2.336428	-1.680601
H	1.686360	2.075097	-1.549449
H	0.155708	1.402386	-0.974303
H	-0.134520	-0.848535	2.037027
H	-0.633353	-0.025757	0.588197
H	2.238119	-0.890649	2.756836
H	2.469855	0.842694	2.702030
H	3.495233	-0.196214	1.717962
H	3.425863	-1.017675	-2.380060
H	3.766731	0.417752	-1.407629
H	3.007954	0.576957	-2.989112
H	-0.347851	-0.774560	-1.973804
H	0.504535	0.069689	-3.263050
H	0.921591	-1.597651	-2.891743
H	-0.042059	1.130920	3.334149
H	0.086271	2.174378	1.936711
H	-2.144322	2.284648	2.999408
H	-2.402680	0.577057	2.703225
H	3.889318	-3.251037	1.534539
H	-0.298467	-2.939503	1.325459
H	-1.634205	3.785396	0.916140
H	-3.339118	-0.128964	0.607037
H	2.748324	-4.661160	3.592927
H	-2.326631	4.273929	-1.380855
H	-4.026387	0.347827	-1.696140

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	1.734806
O2	C7	1.405930
O2	C9	1.405329
O3	C15	1.212497
N4	C7	1.497935
N4	C8	1.485139
N4	C15	1.334668
N5	C15	1.433199
N5	C18	1.372832
N5	C19	1.359421
N6	C22	1.367810
N6	C19	1.301867
C7	C10	1.535598
C7	C11	1.517123
C8	C9	1.529778
C8	C12	1.526760
C8	C13	1.520701
C9	H27	1.098500
C9	H26	1.090109
C10	C14	1.526916
C10	H29	1.092699
C10	H28	1.090055
C11	H31	1.091338
C11	H32	1.090507
C11	H30	1.087156
C12	H35	1.091408
C12	H34	1.091139
C12	H33	1.087149
C13	H37	1.092435
C13	H36	1.092062
C13	H38	1.088241
C14	C16	1.534696
C14	H39	1.092674
C14	H40	1.091628
C16	C17	1.503494
C16	H42	1.092923
C16	H41	1.092708
C17	C20	1.394052
C17	C21	1.391747
C18	C22	1.360571
C18	H43	1.077024
C19	H44	1.078795
C20	C23	1.385774
C20	H45	1.083818
C21	C24	1.388450
C21	H46	1.083632
C22	H47	1.078813
C23	C25	1.386425
C23	H48	1.081795
C24	C25	1.383958
C24	H49	1.081757

Solvation input


CPCM Dielectric	-0.03031295Eh
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	-1513.52045175	Eh
Nuclear Repulsion	2469.40358258	Eh
Electronic Energy	-3982.92403432	Eh
One Electron Energy	-6975.25672184	Eh
Two Electron Energy	2992.33268752	Eh
Potential Energy	-3021.67026137	Eh
Kinetic Energy	1508.14980963	Eh
Virial Ratio	2.00356108
Dispersion correction	-0.030948333	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.64177	-15.44248	0.19929
y	-0.34892	2.38306	2.03415
z	12.00770	-11.56904	0.43865
μ [Debye]			5.31345

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52045175	Eh
Final Single Point Energy	-1513.55140008
CPCM Dielectric	-0.03031295	Eh
Nuclear Repulsion	2469.40358258	Eh
Dispersion correction	-0.030948333	Eh

Report data

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