Triazophos_CONF64_water

Title:	Triazophos_CONF64_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389997
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_CONF64_water
S	1.244233	-2.765375	0.690487
P	1.966825	-1.000711	0.574665
O	1.197675	0.160930	1.433693
O	3.404159	-0.875988	1.225272
O	2.059564	-0.325681	-0.861071
N	-1.918384	0.843654	0.400570
N	-0.766878	0.191287	0.179124
N	-0.646340	1.386346	2.081009
C	-3.019505	0.726339	-0.475308
C	-0.064232	0.559685	1.210201
C	4.144335	0.366729	1.335541
C	1.706690	-0.995765	-2.091548
C	-1.826017	1.541005	1.534215
C	-3.902466	1.789834	-0.610400
C	-3.208001	-0.450968	-1.186506
C	-4.997752	1.659367	-1.450103
C	-4.299896	-0.561313	-2.033647
C	5.578703	0.024386	1.637129
C	1.421013	0.051740	-3.134135
C	-5.199195	0.487808	-2.165980
H	4.068037	0.930402	0.404729
H	3.707271	0.962462	2.137329
H	2.538883	-1.634816	-2.388750
H	0.834587	-1.628802	-1.926686
H	-2.635565	2.130037	1.934486
H	-3.736606	2.718801	-0.080475
H	-2.518170	-1.276339	-1.076726
H	6.036591	-0.539303	0.824711
H	6.142953	0.948186	1.764060
H	5.668530	-0.550133	2.558925
H	1.174332	-0.445117	-4.072379
H	0.571913	0.674606	-2.852041
H	2.283637	0.693183	-3.313762
H	-5.687069	2.486540	-1.553177
H	-4.449041	-1.478159	-2.587879
H	-6.051245	0.393614	-2.825599

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	1.910391
P2	O5	1.589215
P2	O4	1.582648
P2	O3	1.636744
O3	C10	1.342149
O4	C11	1.450643
O5	C12	1.444855
N6	C9	1.411876
N6	C13	1.334159
N6	N7	1.341860
N7	C10	1.300980
N8	C13	1.309405
N8	C10	1.334363
C9	C14	1.388845
C9	C15	1.388303
C11	H21	1.090853
C11	C18	1.505180
C11	H22	1.090315
C12	H24	1.090174
C12	H23	1.090532
C12	C19	1.505279
C13	H25	1.078213
C14	H26	1.082271
C14	C16	1.386281
C15	C17	1.386383
C15	H27	1.081275
C16	H34	1.081664
C16	C20	1.387663
C17	H35	1.081676
C17	C20	1.388130
C18	H29	1.089906
C18	H30	1.089885
C18	H28	1.089692
C19	H33	1.089879
C19	H31	1.089963
C19	H32	1.090188
C20	H36	1.081646

Solvation input


CPCM Dielectric	-0.03276865Eh
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	-1596.59532205	Eh
Nuclear Repulsion	1898.56068342	Eh
Electronic Energy	-3495.15600547	Eh
One Electron Energy	-5965.00909493	Eh
Two Electron Energy	2469.85308946	Eh
Potential Energy	-3188.16149785	Eh
Kinetic Energy	1591.56617580	Eh
Virial Ratio	2.00315987
Dispersion correction	-0.015380772	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.53726	-6.64017	-1.10292
y	6.69055	-4.64483	2.04573
z	-12.89939	11.06032	-1.83906
μ [Debye]			7.53315

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.59532205	Eh
Final Single Point Energy	-1596.61070282
CPCM Dielectric	-0.03276865	Eh
Nuclear Repulsion	1898.56068342	Eh
Dispersion correction	-0.015380772	Eh

Report data

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