Triazophos_CONF102_water

Title:	Triazophos_CONF102_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390028
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_CONF102_water
S	1.610864	-1.623254	-1.632915
P	2.354143	-0.376896	-0.387459
O	1.226653	0.344991	0.565297
O	3.355509	-0.900092	0.725481
O	3.143573	0.809131	-1.075188
N	-1.981311	0.781239	-0.250624
N	-1.046916	0.068229	0.389462
N	-0.113420	1.786893	-0.721425
C	-3.347857	0.422646	-0.223763
C	0.031293	0.720579	0.067684
C	3.227493	-2.186135	1.376494
C	4.186797	1.611106	-0.465435
C	-1.408846	1.791112	-0.909080
C	-4.313885	1.418963	-0.250075
C	-3.704478	-0.918016	-0.184223
C	-5.654101	1.063096	-0.260367
C	-5.048398	-1.258748	-0.179678
C	2.092210	-2.234354	2.367552
C	3.713803	2.465353	0.683311
C	-6.025587	-0.273442	-0.223466
H	3.122838	-2.960736	0.615055
H	4.182963	-2.330464	1.876223
H	5.004157	0.956808	-0.162285
H	4.546022	2.235424	-1.280845
H	-1.963185	2.489318	-1.516044
H	-4.029691	2.463220	-0.248835
H	-2.946298	-1.688989	-0.168223
H	1.115129	-2.196112	1.886543
H	2.151774	-3.178472	2.910328
H	2.158793	-1.427673	3.097201
H	3.413725	1.879719	1.551687
H	4.545012	3.100795	0.991182
H	2.891538	3.118296	0.393233
H	-6.407946	1.838616	-0.283175
H	-5.330077	-2.302658	-0.151379
H	-7.072245	-0.546554	-0.225575

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	1.912337
P2	O3	1.643198
P2	O5	1.582034
P2	O4	1.585908
O3	C10	1.348173
O4	C11	1.447105
O5	C12	1.450269
N6	C13	1.334588
N6	C9	1.413067
N6	N7	1.338352
N7	C10	1.300629
N8	C10	1.334414
N8	C13	1.308954
C9	C15	1.387846
C9	C14	1.388002
C11	H22	1.087880
C11	H21	1.091214
C11	C18	1.507776
C12	H24	1.087984
C12	H23	1.089992
C12	C19	1.507673
C13	H25	1.078512
C14	C16	1.386696
C14	H26	1.082239
C15	C17	1.386449
C15	H27	1.081431
C16	H34	1.081773
C16	C20	1.387695
C17	H35	1.081615
C17	C20	1.388396
C18	H29	1.090648
C18	H30	1.089750
C18	H28	1.089734
C19	H33	1.089311
C19	H32	1.090633
C19	H31	1.089537
C20	H36	1.081706

Solvation input


CPCM Dielectric	-0.03413719Eh
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	-1596.59447586	Eh
Nuclear Repulsion	1898.65629518	Eh
Electronic Energy	-3495.25077104	Eh
One Electron Energy	-5965.90331130	Eh
Two Electron Energy	2470.65254026	Eh
Potential Energy	-3188.15693032	Eh
Kinetic Energy	1591.56245446	Eh
Virial Ratio	2.00316169
Dispersion correction	-0.016029861	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.34686	-3.17544	-0.82858
y	1.30075	-0.45676	0.84399
z	10.82496	-9.61434	1.21062
μ [Debye]			4.30193

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.59447586	Eh
Final Single Point Energy	-1596.61050572
CPCM Dielectric	-0.03413719	Eh
Nuclear Repulsion	1898.65629518	Eh
Dispersion correction	-0.016029861	Eh

Report data

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