Triazophos_CONF93_water

Title:	Triazophos_CONF93_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389987
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_CONF93_water
S	1.814588	-1.610664	-0.886519
P	2.251551	-0.106323	0.216277
O	1.023539	0.488287	1.108716
O	3.402661	-0.307401	1.294306
O	2.687039	1.255442	-0.474349
N	-2.210801	-0.030043	0.426766
N	-1.075874	0.625991	0.158058
N	-0.746554	-0.886976	1.786247
C	-3.415308	0.247441	-0.258689
C	-0.253019	0.066595	0.995373
C	3.778375	-1.591124	1.838122
C	3.840974	1.287930	-1.351244
C	-1.993394	-0.928054	1.392367
C	-4.630015	-0.017187	0.360807
C	-3.371568	0.780462	-1.539783
C	-5.808817	0.232538	-0.324028
C	-4.559519	1.042123	-2.205359
C	2.843205	-2.045269	2.929080
C	3.413371	1.341393	-2.795009
C	-5.779814	0.764266	-1.605665
H	3.828374	-2.323474	1.030725
H	4.786041	-1.443911	2.222141
H	4.397361	2.180099	-1.068820
H	4.488536	0.427494	-1.168485
H	-2.752192	-1.595813	1.767764
H	-4.669106	-0.400030	1.372021
H	-2.424497	0.985283	-2.018706
H	1.843711	-2.256939	2.550017
H	3.232226	-2.966964	3.362498
H	2.767358	-1.306659	3.726613
H	4.300831	1.417081	-3.424025
H	2.871638	0.441930	-3.086661
H	2.785690	2.209830	-2.995702
H	-6.753939	0.022304	0.157788
H	-4.526318	1.458866	-3.202965
H	-6.703263	0.965553	-2.131672

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	1.915760
P2	O5	1.587771
P2	O4	1.589853
P2	O3	1.630344
O3	C10	1.349174
O4	C11	1.443898
O5	C12	1.449678
N6	C9	1.413394
N6	C13	1.336441
N6	N7	1.338149
N7	C10	1.300427
N8	C10	1.333550
N8	C13	1.308220
C9	C15	1.388246
C9	C14	1.388998
C11	H21	1.091204
C11	H22	1.088363
C11	C18	1.506977
C12	H23	1.088713
C12	H24	1.092285
C12	C19	1.506705
C13	H25	1.078239
C14	C16	1.385978
C14	H26	1.081966
C15	H27	1.080862
C15	C17	1.386609
C16	H34	1.081481
C16	C20	1.387865
C17	C20	1.387789
C17	H35	1.081663
C18	H28	1.089716
C18	H29	1.090280
C18	H30	1.089659
C19	H31	1.090401
C19	H33	1.090158
C19	H32	1.089756
C20	H36	1.081646

Solvation input


CPCM Dielectric	-0.03211862Eh
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	-1596.59394909	Eh
Nuclear Repulsion	1885.23493014	Eh
Electronic Energy	-3481.82887923	Eh
One Electron Energy	-5938.98604652	Eh
Two Electron Energy	2457.15716729	Eh
Potential Energy	-3188.15537846	Eh
Kinetic Energy	1591.56142937	Eh
Virial Ratio	2.00316200
Dispersion correction	-0.015256821	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.96790	-5.67340	-0.70550
y	-0.80313	0.56404	-0.23910
z	-3.24292	3.20333	-0.03960
μ [Debye]			1.89610

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.59394909	Eh
Final Single Point Energy	-1596.60920591
CPCM Dielectric	-0.03211862	Eh
Nuclear Repulsion	1885.23493014	Eh
Dispersion correction	-0.015256821	Eh

Report data

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