oxpoconazole_CONF18_octanol

Title:	oxpoconazole_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435802
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_CONF18_octanol
Cl	-5.304260	-0.746419	1.245851
O	2.961675	1.678990	0.366180
O	2.695527	-2.322935	-1.482431
N	2.608879	-0.473954	-0.175703
N	0.679539	-1.758127	-0.628005
N	-1.372621	-2.242862	-1.259191
C	1.930043	0.725806	0.412929
C	4.076724	-0.255992	-0.224624
C	4.166877	1.005209	0.631398
C	0.777464	1.249962	-0.438643
C	1.510108	0.489563	1.866454
C	4.869655	-1.390963	0.405475
C	4.561489	0.050344	-1.641119
C	0.314767	2.649216	-0.038376
C	2.078903	-1.536274	-0.793256
C	-1.023233	3.021705	-0.687702
C	-2.141560	2.122930	-0.237946
C	-0.019803	-2.055006	0.518169
C	-0.184142	-1.912632	-1.668603
C	-2.659460	2.231448	1.051798
C	-2.638790	1.117604	-1.060247
C	-1.282429	-2.342946	0.102112
C	-3.634940	1.362277	1.513059
C	-3.612576	0.234375	-0.617139
C	-4.100177	0.363671	0.670756
H	4.271937	0.765469	1.696922
H	5.002144	1.644466	0.346323
H	-0.065587	0.566757	-0.345496
H	1.075021	1.253257	-1.491603
H	2.214153	-0.144032	2.404892
H	0.527167	0.030407	1.934181
H	1.454225	1.442240	2.392461
H	4.449704	-1.683870	1.368403
H	5.894255	-1.057973	0.580955
H	4.916804	-2.271295	-0.231701
H	5.624737	0.294652	-1.615057
H	4.435433	-0.796346	-2.311764
H	4.034788	0.906141	-2.066116
H	0.202638	2.724538	1.046416
H	1.062460	3.391427	-0.323115
H	-0.929675	2.983335	-1.775932
H	-1.255029	4.058717	-0.432562
H	0.438841	-2.085153	1.490478
H	0.116195	-1.745014	-2.691551
H	-2.296185	3.007026	1.716305
H	-2.253446	1.006982	-2.066570
H	-2.126787	-2.624773	0.711270
H	-4.023719	1.461549	2.517838
H	-3.968024	-0.552826	-1.267065

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	1.735756
O2	C7	1.405350
O2	C9	1.405999
O3	C15	1.214093
N4	C8	1.484746
N4	C15	1.338197
N4	C7	1.498910
N5	C15	1.426445
N5	C19	1.361125
N5	C18	1.375111
N6	C22	1.367954
N6	C19	1.299674
C7	C11	1.531304
C7	C10	1.525894
C8	C12	1.521159
C8	C13	1.528168
C8	C9	1.526935
C9	H26	1.097203
C9	H27	1.089765
C10	H29	1.094201
C10	C14	1.527159
C10	H28	1.089119
C11	H31	1.087007
C11	H32	1.089679
C11	H30	1.089512
C12	H33	1.090589
C12	H34	1.091550
C12	H35	1.087750
C13	H36	1.091266
C13	H37	1.087446
C13	H38	1.091066
C14	H39	1.093170
C14	C16	1.533172
C14	H40	1.091329
C16	H42	1.092804
C16	H41	1.092918
C16	C17	1.503573
C17	C21	1.390718
C17	C20	1.394072
C18	C22	1.360234
C18	H43	1.075476
C19	H44	1.079222
C20	H45	1.084002
C20	C23	1.385562
C21	H46	1.083242
C21	C24	1.387335
C22	H47	1.078629
C23	H48	1.081936
C23	C25	1.386771
C24	H49	1.080941
C24	C25	1.383165

Solvation input


CPCM Dielectric	-0.02944808Eh
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	-1513.51988282	Eh
Nuclear Repulsion	2495.30821271	Eh
Electronic Energy	-4008.82809553	Eh
One Electron Energy	-7027.97681960	Eh
Two Electron Energy	3019.14872407	Eh
Potential Energy	-3021.68203588	Eh
Kinetic Energy	1508.16215306	Eh
Virial Ratio	2.00355249
Dispersion correction	-0.031917492	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.57371	-32.29919	2.27451
y	12.83200	-10.72955	2.10245
z	0.01326	1.42142	1.43468
μ [Debye]			8.67644

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51988282	Eh
Final Single Point Energy	-1513.55180032
CPCM Dielectric	-0.02944808	Eh
Nuclear Repulsion	2495.30821271	Eh
Dispersion correction	-0.031917492	Eh

Report data

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