Triazophos_CONF9_water

Title:	Triazophos_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389990
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_CONF9_water
S	1.762604	-0.298347	-2.002480
P	2.064859	0.252959	-0.194257
O	1.192526	1.540176	0.319550
O	1.854036	-0.829283	0.949897
O	3.460873	0.911381	0.168963
N	-2.107005	0.945169	0.308515
N	-0.862167	0.459683	0.197399
N	-0.810983	2.675416	0.564982
C	-3.236891	0.118552	0.130155
C	-0.149444	1.535312	0.355616
C	1.144732	-2.076458	0.778139
C	4.698370	0.510254	-0.456879
C	-2.053162	2.261107	0.524560
C	-4.433088	0.441599	0.756783
C	-3.136217	-1.005492	-0.679328
C	-5.544700	-0.360483	0.547207
C	-4.252024	-1.806220	-0.867056
C	2.105590	-3.208056	0.521422
C	5.188188	-0.828202	0.035584
C	-5.459352	-1.485651	-0.261312
H	0.595562	-2.223988	1.706858
H	0.418050	-1.988467	-0.028946
H	4.570289	0.511463	-1.540806
H	5.400748	1.300708	-0.200778
H	-2.928176	2.882223	0.628802
H	-4.502782	1.300354	1.411974
H	-2.201433	-1.248604	-1.166003
H	1.547774	-4.144256	0.485661
H	2.618118	-3.087392	-0.432935
H	2.850971	-3.291765	1.312215
H	6.187664	-1.003287	-0.363409
H	5.253193	-0.855740	1.123191
H	4.553964	-1.649117	-0.299310
H	-6.478107	-0.108999	1.032807
H	-4.174795	-2.680982	-1.499014
H	-6.328102	-2.111546	-0.415624

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	1.914410
P2	O4	1.588956
P2	O5	1.585656
P2	O3	1.637648
O3	C10	1.342463
O4	C11	1.445012
O5	C12	1.443600
N6	C9	1.411294
N6	N7	1.340770
N6	C13	1.334641
N7	C10	1.299994
N8	C10	1.334655
N8	C13	1.310074
C9	C14	1.388492
C9	C15	1.388839
C11	H21	1.088977
C11	C18	1.506541
C11	H22	1.089585
C12	H24	1.087998
C12	H23	1.091469
C12	C19	1.507948
C13	H25	1.078101
C14	H26	1.082401
C14	C16	1.386701
C15	H27	1.081562
C15	C17	1.386157
C16	C20	1.388161
C16	H34	1.081804
C17	H35	1.081917
C17	C20	1.388284
C18	H30	1.089933
C18	H29	1.089973
C18	H28	1.090371
C19	H33	1.090090
C19	H31	1.090322
C19	H32	1.089896
C20	H36	1.081796

Solvation input


CPCM Dielectric	-0.03111006Eh
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	-1596.59332890	Eh
Nuclear Repulsion	1914.68821892	Eh
Electronic Energy	-3511.28154782	Eh
One Electron Energy	-5997.30877040	Eh
Two Electron Energy	2486.02722258	Eh
Potential Energy	-3188.17736200	Eh
Kinetic Energy	1591.58403309	Eh
Virial Ratio	2.00314736
Dispersion correction	-0.016557727	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.22475	-6.66645	-1.44170
y	-17.06794	15.49804	-1.56990
z	2.52815	-1.84994	0.67820
μ [Debye]			5.68536

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.5933289	Eh
Final Single Point Energy	-1596.60988663
CPCM Dielectric	-0.03111006	Eh
Nuclear Repulsion	1914.68821892	Eh
Dispersion correction	-0.016557727	Eh

Report data

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