oxpoconazole_CONF24_octanol

Title:	oxpoconazole_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435781
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_CONF24_octanol
Cl	-4.072696	1.612915	-2.911689
O	1.761785	1.455227	-0.221379
O	1.638479	-1.675576	2.468197
N	1.627386	-0.693463	0.421170
N	1.655401	-3.029178	0.646407
N	2.467008	-4.875668	-0.233102
C	1.729061	0.696035	0.960430
C	1.243802	-0.662882	-1.018750
C	0.905512	0.828001	-1.139345
C	0.486209	1.042706	1.796775
C	3.029253	0.948843	1.697303
C	2.409124	-0.994893	-1.943881
C	0.013033	-1.489948	-1.360165
C	0.293000	2.539768	2.043829
C	1.634829	-1.735506	1.256489
C	-1.187521	2.908289	2.215126
C	-1.975040	2.624245	0.965862
C	0.704339	-4.000676	0.839846
C	2.704235	-3.620275	0.014965
C	-2.818952	1.521043	0.873241
C	-1.811279	3.418231	-0.168145
C	1.217562	-5.122647	0.266894
C	-3.469093	1.201720	-0.311210
C	-2.454987	3.120620	-1.358843
C	-3.275975	2.005041	-1.421725
H	1.107014	1.216660	-2.137760
H	-0.151925	1.017873	-0.909996
H	0.533810	0.517820	2.749860
H	-0.390635	0.640263	1.283486
H	3.061029	0.431003	2.652485
H	3.134550	2.015988	1.898912
H	3.885939	0.633936	1.100261
H	2.681444	-2.047250	-1.912548
H	3.294005	-0.403227	-1.707140
H	2.125619	-0.775403	-2.974298
H	-0.780975	-1.359450	-0.623063
H	-0.377415	-1.148650	-2.321178
H	0.221404	-2.552768	-1.465974
H	0.838829	2.850807	2.937623
H	0.698057	3.127418	1.217817
H	-1.259601	3.968976	2.468099
H	-1.613648	2.357158	3.057229
H	-0.234565	-3.800503	1.327944
H	3.617750	-3.088747	-0.200094
H	-2.970643	0.886241	1.738216
H	-1.164611	4.287112	-0.129738
H	0.752702	-6.092911	0.187753
H	-4.113818	0.334405	-0.360496
H	-2.311940	3.750078	-2.226933

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	1.734509
O2	C7	1.405032
O2	C9	1.403309
O3	C15	1.213195
N4	C7	1.493936
N4	C8	1.490450
N4	C15	1.335540
N5	C15	1.430458
N5	C18	1.373225
N5	C19	1.359473
N6	C19	1.301471
N6	C22	1.368251
C7	C11	1.515715
C7	C10	1.537639
C8	C9	1.533530
C8	C12	1.524491
C8	C13	1.521642
C9	H26	1.090180
C9	H27	1.098556
C10	H28	1.089102
C10	H29	1.092832
C10	C14	1.529562
C11	H30	1.086987
C11	H31	1.091115
C11	H32	1.090659
C12	H33	1.087472
C12	H35	1.091013
C12	H34	1.090472
C13	H38	1.088210
C13	H37	1.092007
C13	H36	1.091237
C14	H40	1.091650
C14	C16	1.535283
C14	H39	1.092494
C16	H41	1.092816
C16	C17	1.503838
C16	H42	1.092917
C17	C20	1.392056
C17	C21	1.393988
C18	C22	1.360327
C18	H43	1.076963
C19	H44	1.078556
C20	C23	1.388371
C20	H45	1.083589
C21	H46	1.083794
C21	C24	1.385891
C22	H47	1.078782
C23	H48	1.081820
C23	C25	1.384147
C24	H49	1.081786
C24	C25	1.386540

Solvation input


CPCM Dielectric	-0.02958717Eh
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	-1513.52006569	Eh
Nuclear Repulsion	2475.40866990	Eh
Electronic Energy	-3988.92873559	Eh
One Electron Energy	-6987.40939659	Eh
Two Electron Energy	2998.48066100	Eh
Potential Energy	-3021.67451718	Eh
Kinetic Energy	1508.15445149	Eh
Virial Ratio	2.00355774
Dispersion correction	-0.031277863	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.84390	-16.46550	-0.62160
y	3.96695	-2.02933	1.93762
z	9.20872	-9.48332	-0.27460
μ [Debye]			5.21914

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52006569	Eh
Final Single Point Energy	-1513.55134355
CPCM Dielectric	-0.02958717	Eh
Nuclear Repulsion	2475.4086699	Eh
Dispersion correction	-0.031277863	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License