Triazophos_CONF32_octanol

Title:	Triazophos_CONF32_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390074
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_CONF32_octanol
S	2.459108	-0.841389	-1.713687
P	2.231577	0.060474	-0.038199
O	0.801787	0.822379	0.168154
O	2.426972	-0.801806	1.280399
O	3.087409	1.364530	0.248862
N	-2.389212	-0.160493	0.034371
N	-1.469557	0.810078	-0.094680
N	-0.493303	-1.134422	0.446963
C	-3.766517	0.106981	-0.125886
C	-0.368044	0.168026	0.164047
C	2.500830	-2.241623	1.315068
C	4.521997	1.354916	0.077998
C	-1.788415	-1.311138	0.357404
C	-4.651939	-0.938164	-0.362585
C	-4.225406	1.415069	-0.038204
C	-6.005696	-0.668219	-0.486687
C	-5.581175	1.670399	-0.178897
C	3.936357	-2.697994	1.352388
C	4.909452	2.069295	-1.190523
C	-6.477117	0.633828	-0.397021
H	1.966867	-2.537905	2.216895
H	1.975015	-2.667585	0.460895
H	4.924251	1.859013	0.955776
H	4.908269	0.332710	0.084115
H	-2.314597	-2.234807	0.535646
H	-4.303846	-1.957480	-0.464125
H	-3.535352	2.227713	0.140414
H	4.476686	-2.258904	2.191373
H	3.965295	-3.782306	1.467656
H	4.459709	-2.448272	0.428893
H	4.545293	1.544486	-2.073435
H	4.525471	3.089521	-1.206304
H	5.996922	2.120570	-1.254055
H	-6.692315	-1.485130	-0.665562
H	-5.935621	2.690540	-0.111605
H	-7.534708	0.838632	-0.498494

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	1.916347
P2	O5	1.586006
P2	O4	1.587579
P2	O3	1.633212
O3	C10	1.340410
O4	C11	1.442127
O5	C12	1.444759
N6	C9	1.412159
N6	C13	1.337644
N6	N7	1.343290
N7	C10	1.300962
N8	C10	1.338694
N8	C13	1.310177
C9	C14	1.390082
C9	C15	1.389015
C11	H21	1.089124
C11	C18	1.506786
C11	H22	1.089742
C12	H24	1.092771
C12	H23	1.089227
C12	C19	1.506521
C13	H25	1.077869
C14	H26	1.081889
C14	C16	1.385976
C15	H27	1.080958
C15	C17	1.386758
C16	H34	1.082028
C16	C20	1.387661
C17	H35	1.082057
C17	C20	1.387361
C18	H29	1.090805
C18	H28	1.090253
C18	H30	1.090459
C19	H33	1.090530
C19	H32	1.090207
C19	H31	1.089757
C20	H36	1.082007

Solvation input


CPCM Dielectric	-0.02684187Eh
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	-1596.60220312	Eh
Nuclear Repulsion	1865.69551103	Eh
Electronic Energy	-3462.29771415	Eh
One Electron Energy	-5899.46556713	Eh
Two Electron Energy	2437.16785298	Eh
Potential Energy	-3188.14202524	Eh
Kinetic Energy	1591.53982213	Eh
Virial Ratio	2.00318081
Dispersion correction	-0.015175674	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.93131	-9.81273	-0.88142
y	-3.50240	2.36017	-1.14223
z	2.88139	-1.79672	1.08468
μ [Debye]			4.58801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.60220312	Eh
Final Single Point Energy	-1596.61737879
CPCM Dielectric	-0.02684187	Eh
Nuclear Repulsion	1865.69551103	Eh
Dispersion correction	-0.015175674	Eh

Report data

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