Triazophos_CONF35_water

Title:	Triazophos_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390005
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_CONF35_water
S	1.467672	-2.419012	0.454084
P	2.054649	-0.596439	0.435977
O	1.196487	0.429476	1.381054
O	3.498917	-0.281826	1.009674
O	2.079832	0.190789	-0.937631
N	-1.979886	0.865490	0.395536
N	-0.779687	0.316944	0.153239
N	-0.743248	1.473146	2.081268
C	-3.066050	0.670018	-0.485132
C	-0.101259	0.719076	1.187116
C	4.055670	-0.967847	2.155009
C	1.943395	-0.408934	-2.245164
C	-1.936767	1.541864	1.545303
C	-3.102445	-0.469357	-1.278246
C	-4.079758	1.617171	-0.552563
C	-4.172959	-0.660956	-2.138304
C	-5.150871	1.404049	-1.406484
C	5.202371	-1.840249	1.717897
C	1.093562	0.486944	-3.106539
C	-5.201514	0.268605	-2.203093
H	4.384236	-0.189659	2.842585
H	3.287865	-1.556739	2.659733
H	2.945305	-0.524662	-2.658315
H	1.496878	-1.399716	-2.151651
H	-2.788220	2.053585	1.964398
H	-2.310293	-1.203187	-1.224429
H	-4.036543	2.521590	0.040089
H	5.650160	-2.310040	2.593752
H	4.866043	-2.630178	1.046512
H	5.977215	-1.259915	1.216800
H	0.077229	0.567671	-2.722003
H	1.517956	1.487226	-3.192404
H	1.039958	0.062111	-4.108934
H	-4.201711	-1.547994	-2.756672
H	-5.940816	2.141245	-1.457201
H	-6.035055	0.111332	-2.874171

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	1.914848
P2	O5	1.583402
P2	O4	1.585566
P2	O3	1.637716
O3	C10	1.343735
O4	C11	1.446510
O5	C12	1.444965
N6	C13	1.334655
N6	N7	1.341674
N6	C9	1.411927
N7	C10	1.300337
N8	C10	1.334271
N8	C13	1.310141
C9	C14	1.388715
C9	C15	1.388974
C11	C18	1.505681
C11	H22	1.091359
C11	H21	1.089171
C12	H23	1.089913
C12	C19	1.505583
C12	H24	1.090766
C13	H25	1.078180
C14	C16	1.386510
C14	H26	1.081160
C15	H27	1.082163
C15	C17	1.386321
C16	H34	1.081685
C16	C20	1.387878
C17	H35	1.081685
C17	C20	1.387942
C18	H28	1.090110
C18	H29	1.089891
C18	H30	1.090078
C19	H33	1.090024
C19	H32	1.089976
C19	H31	1.089641
C20	H36	1.081606

Solvation input


CPCM Dielectric	-0.03064227Eh
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	-1596.59376923	Eh
Nuclear Repulsion	1903.12366701	Eh
Electronic Energy	-3499.71743625	Eh
One Electron Energy	-5974.41615584	Eh
Two Electron Energy	2474.69871959	Eh
Potential Energy	-3188.16305761	Eh
Kinetic Energy	1591.56928838	Eh
Virial Ratio	2.00315694
Dispersion correction	-0.015587205	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.69187	-4.93338	-1.24151
y	-1.52804	2.08816	0.56012
z	-10.27808	9.16553	-1.11255
μ [Debye]			4.47014

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.59376923	Eh
Final Single Point Energy	-1596.60935644
CPCM Dielectric	-0.03064227	Eh
Nuclear Repulsion	1903.12366701	Eh
Dispersion correction	-0.015587205	Eh

Report data

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