oxpoconazole_CONF84_octanol

Title:	oxpoconazole_CONF84_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435720
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_CONF84_octanol
Cl	-5.514922	2.648291	-2.405573
O	2.806726	1.373046	0.971522
O	1.811040	-2.076041	-1.631531
N	2.510273	-0.610591	-0.047405
N	1.308823	-2.547249	0.530329
N	1.115783	-4.108260	2.069040
C	2.410647	0.061006	1.287204
C	3.237233	0.254256	-1.009797
C	3.783390	1.297548	-0.037102
C	0.998971	0.144724	1.862862
C	3.378574	-0.532116	2.308413
C	4.376926	-0.466336	-1.713136
C	2.292135	0.918624	-2.008456
C	-0.065242	0.695255	0.925871
C	1.899986	-1.719260	-0.476087
C	-1.445036	0.711056	1.586768
C	-2.500488	1.193058	0.633507
C	-0.024642	-2.872150	0.588051
C	1.949682	-3.340130	1.429882
C	-3.257205	0.293507	-0.111870
C	-2.703549	2.554748	0.421278
C	-0.121395	-3.815683	1.563015
C	-4.186259	0.728843	-1.045808
C	-3.626627	3.011079	-0.507314
C	-4.360681	2.089475	-1.237554
H	4.761410	1.001704	0.364042
H	3.893011	2.279366	-0.498402
H	1.072667	0.788628	2.744935
H	0.694753	-0.829557	2.247773
H	4.359361	-0.740636	1.880335
H	3.003392	-1.454169	2.745173
H	3.508607	0.176290	3.127553
H	4.028929	-1.151298	-2.483276
H	4.991547	-1.024675	-1.005259
H	5.019630	0.271505	-2.197579
H	1.518978	1.499364	-1.503782
H	2.859434	1.604255	-2.640496
H	1.806735	0.197255	-2.661905
H	0.193945	1.709686	0.614510
H	-0.126548	0.104214	0.007963
H	-1.417640	1.351613	2.472361
H	-1.693712	-0.294381	1.937948
H	-0.762669	-2.407203	-0.043611
H	3.022319	-3.332534	1.541913
H	-3.126643	-0.772305	0.034923
H	-2.132849	3.279667	0.989895
H	-1.014629	-4.302157	1.922602
H	-4.763675	0.011925	-1.614016
H	-3.769208	4.072954	-0.656753

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	1.734594
O2	C7	1.406408
O2	C9	1.406021
O3	C15	1.212541
N4	C7	1.497381
N4	C15	1.336176
N4	C8	1.484126
N5	C19	1.359616
N5	C15	1.431053
N5	C18	1.373689
N6	C19	1.301512
N6	C22	1.368310
C7	C11	1.526939
C7	C10	1.526833
C8	C9	1.527377
C8	C13	1.527061
C8	C12	1.520802
C9	H27	1.090312
C9	H26	1.097708
C10	C14	1.521048
C10	H29	1.090838
C10	H28	1.094576
C11	H30	1.090264
C11	H31	1.087061
C11	H32	1.090751
C12	H33	1.087838
C12	H34	1.091142
C12	H35	1.091862
C13	H37	1.091509
C13	H36	1.090746
C13	H38	1.087650
C14	C16	1.529989
C14	H40	1.093455
C14	H39	1.092334
C16	H41	1.093315
C16	C17	1.501670
C16	H42	1.093650
C17	C21	1.393009
C17	C20	1.391905
C18	H43	1.076966
C18	C22	1.360210
C19	H44	1.078498
C20	H45	1.083767
C20	C23	1.387407
C21	H46	1.083758
C21	C24	1.386576
C22	H47	1.078808
C23	C25	1.385103
C23	H48	1.081777
C24	H49	1.081776
C24	C25	1.386160

Solvation input


CPCM Dielectric	-0.03114690Eh
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	-1513.52285565	Eh
Nuclear Repulsion	2419.62717149	Eh
Electronic Energy	-3933.15002715	Eh
One Electron Energy	-6875.92873006	Eh
Two Electron Energy	2942.77870291	Eh
Potential Energy	-3021.67658984	Eh
Kinetic Energy	1508.15373418	Eh
Virial Ratio	2.00356006
Dispersion correction	-0.029797604	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.93470	-30.20076	1.73394
y	-1.54058	3.23283	1.69225
z	10.05696	-9.29402	0.76294
μ [Debye]			6.45653

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52285565	Eh
Final Single Point Energy	-1513.55265326
CPCM Dielectric	-0.0311469	Eh
Nuclear Repulsion	2419.62717149	Eh
Dispersion correction	-0.029797604	Eh

Report data

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