Triazophos_CONF23_water

Title:	Triazophos_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390011
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_CONF23_water
S	1.505981	-2.502395	-0.196110
P	2.080848	-0.732151	0.239370
O	1.214837	0.053909	1.388342
O	3.504490	-0.698158	0.926756
O	2.120516	0.353564	-0.921497
N	-1.977597	0.621343	0.529740
N	-0.753518	0.221457	0.154432
N	-0.762772	0.792825	2.328611
C	-3.068043	0.595110	-0.367321
C	-0.090018	0.346722	1.265742
C	4.156143	0.506939	1.406032
C	1.799581	0.068826	-2.300744
C	-1.960392	0.952483	1.822833
C	-3.050273	-0.291956	-1.435659
C	-4.147570	1.445888	-0.167714
C	-4.129534	-0.327551	-2.304752
C	-5.227114	1.386572	-1.035536
C	4.183549	0.521106	2.912375
C	2.998368	-0.451333	-3.050666
C	-5.223152	0.503215	-2.105884
H	5.163898	0.475118	0.995441
H	3.667502	1.398633	1.011734
H	0.969385	-0.636678	-2.345963
H	1.457572	1.017368	-2.710362
H	-2.832161	1.286160	2.362226
H	-2.209006	-0.954095	-1.585441
H	-4.151179	2.159775	0.645493
H	4.671640	-0.367757	3.311651
H	4.750777	1.390176	3.246088
H	3.183257	0.592786	3.338079
H	2.727806	-0.592556	-4.097481
H	3.831850	0.249609	-3.011288
H	3.330530	-1.413636	-2.660552
H	-4.115507	-1.018504	-3.136889
H	-6.069110	2.046775	-0.877430
H	-6.065146	0.466281	-2.783797

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	1.911512
P2	O3	1.639513
P2	O4	1.581269
P2	O5	1.589957
O3	C10	1.342914
O4	C11	1.451419
O5	C12	1.444437
N6	C9	1.412260
N6	C13	1.334930
N6	N7	1.341318
N7	C10	1.300359
N8	C13	1.309808
N8	C10	1.334652
C9	C15	1.388901
C9	C14	1.388722
C11	C18	1.506659
C11	H22	1.090577
C11	H21	1.088654
C12	C19	1.506665
C12	H24	1.088342
C12	H23	1.090416
C13	H25	1.078085
C14	H26	1.081015
C14	C16	1.386144
C15	H27	1.082106
C15	C17	1.386380
C16	C20	1.387703
C16	H34	1.081695
C17	H35	1.081583
C17	C20	1.387797
C18	H29	1.090135
C18	H30	1.089471
C18	H28	1.089831
C19	H32	1.089753
C19	H33	1.090205
C19	H31	1.090399
C20	H36	1.081612

Solvation input


CPCM Dielectric	-0.03213146Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1596.59415180	Eh
Nuclear Repulsion	1906.39073920	Eh
Electronic Energy	-3502.98489099	Eh
One Electron Energy	-5980.75480142	Eh
Two Electron Energy	2477.76991042	Eh
Potential Energy	-3188.15868366	Eh
Kinetic Energy	1591.56453187	Eh
Virial Ratio	2.00316017
Dispersion correction	-0.015786815	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.23888	-6.51048	-1.27160
y	7.14765	-4.92499	2.22266
z	-7.63418	6.51611	-1.11806
μ [Debye]			7.10215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.5941518	Eh
Final Single Point Energy	-1596.60993861
CPCM Dielectric	-0.03213146	Eh
Nuclear Repulsion	1906.3907392	Eh
Dispersion correction	-0.015786815	Eh

Report data

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