Triazophos_CONF112_octanol

Title:	Triazophos_CONF112_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390094
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H16N3O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Triazophos_CONF112_octanol
S	3.656119	-1.147378	-1.371709
P	2.401348	-0.433136	-0.116412
O	0.918813	-0.371646	-0.780332
O	2.083004	-1.267625	1.192032
O	2.708136	1.022208	0.444214
N	-2.203789	0.405495	0.107314
N	-1.341999	-0.128719	-0.772538
N	-0.247310	0.646504	1.023073
C	-3.591207	0.413589	-0.156157
C	-0.202904	0.044704	-0.171122
C	3.115966	-1.658186	2.121530
C	3.379258	2.034106	-0.333882
C	-1.530686	0.860898	1.171386
C	-4.062309	-0.153503	-1.333917
C	-4.476694	0.979557	0.754682
C	-5.423839	-0.151530	-1.594989
C	-5.834625	0.972392	0.479180
C	2.689495	-2.936001	2.794221
C	2.517693	2.577798	-1.447005
C	-6.316690	0.407935	-0.693239
H	4.061576	-1.797982	1.591972
H	3.247505	-0.852773	2.845498
H	3.625052	2.814341	0.384597
H	4.314798	1.627549	-0.723179
H	-1.991770	1.334724	2.022428
H	-3.376037	-0.594970	-2.042233
H	-4.132367	1.427243	1.676821
H	1.742153	-2.816467	3.320775
H	2.591673	-3.751239	2.077007
H	3.444215	-3.222459	3.527124
H	1.564991	2.953500	-1.073190
H	3.040529	3.409551	-1.920653
H	2.323329	1.833852	-2.220686
H	-5.783709	-0.595614	-2.513812
H	-6.518211	1.414120	1.192204
H	-7.378337	0.405118	-0.901401

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P2	1.913207
P2	O5	1.589480
P2	O4	1.584216
P2	O3	1.625571
O3	C10	1.342659
O4	C11	1.443439
O5	C12	1.442143
N6	N7	1.342463
N6	C13	1.338921
N6	C9	1.412236
N7	C10	1.299736
N8	C13	1.309586
N8	C10	1.337997
C9	C15	1.390696
C9	C14	1.389478
C11	H22	1.090927
C11	C18	1.505723
C11	H21	1.092773
C12	H23	1.088758
C12	H24	1.091822
C12	C19	1.508953
C13	H25	1.077674
C14	H26	1.080543
C14	C16	1.386336
C15	C17	1.385615
C15	H27	1.081353
C16	C20	1.386844
C16	H34	1.082106
C17	C20	1.387647
C17	H35	1.082043
C18	H30	1.090324
C18	H28	1.090415
C18	H29	1.090219
C19	H31	1.090198
C19	H32	1.090648
C19	H33	1.090787
C20	H36	1.081866

Solvation input


CPCM Dielectric	-0.02899980Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1596.60237513	Eh
Nuclear Repulsion	1873.41822565	Eh
Electronic Energy	-3470.02060077	Eh
One Electron Energy	-5914.79491084	Eh
Two Electron Energy	2444.77431007	Eh
Potential Energy	-3188.14810558	Eh
Kinetic Energy	1591.54573045	Eh
Virial Ratio	2.00317719
Dispersion correction	-0.014897861	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.16887	-0.39540	-1.56427
y	3.90860	-2.43962	1.46898
z	7.06535	-5.21762	1.84773
μ [Debye]			7.19780

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.60237513	Eh
Final Single Point Energy	-1596.61727299
CPCM Dielectric	-0.0289998	Eh
Nuclear Repulsion	1873.41822565	Eh
Dispersion correction	-0.014897861	Eh

Report data

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