Triazophos_CONF20_water

Title:	Triazophos_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390012
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_CONF20_water
S	1.372338	-2.433381	0.488074
P	1.992621	-0.622683	0.448463
O	1.138504	0.419593	1.381168
O	3.437279	-0.309376	1.019575
O	2.056707	0.131609	-0.942077
N	-2.055375	0.804614	0.440059
N	-0.818745	0.394621	0.123018
N	-0.874230	1.180820	2.229110
C	-3.128854	0.692550	-0.470096
C	-0.176387	0.645471	1.226108
C	3.890379	-0.838236	2.288997
C	1.777360	-0.482901	-2.219900
C	-2.066246	1.265098	1.692407
C	-3.128358	-0.331455	-1.407736
C	-4.172977	1.605929	-0.411845
C	-4.195245	-0.443743	-2.285781
C	-5.241016	1.470723	-1.285082
C	4.965779	-1.868025	2.059863
C	1.340531	0.595965	-3.175116
C	-5.256119	0.449245	-2.224460
H	4.266318	0.014762	2.852048
H	3.056416	-1.263811	2.850457
H	2.686064	-0.976198	-2.566116
H	1.001649	-1.240403	-2.104766
H	-2.954826	1.632342	2.180309
H	-2.311282	-1.038649	-1.448172
H	-4.153574	2.424229	0.296068
H	5.802574	-1.452989	1.498085
H	5.346107	-2.209255	3.022857
H	4.579102	-2.734763	1.524062
H	2.101155	1.368149	-3.289755
H	1.168370	0.150076	-4.154582
H	0.410946	1.063514	-2.850985
H	-4.197728	-1.241562	-3.016310
H	-6.056356	2.179914	-1.237864
H	-6.088293	0.352225	-2.908572

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	1.914405
P2	O5	1.583245
P2	O4	1.584729
P2	O3	1.638839
O3	C10	1.343132
O4	C11	1.447904
O5	C12	1.445161
N6	C13	1.334368
N6	N7	1.340844
N6	C9	1.411842
N7	C10	1.300906
N8	C13	1.309983
N8	C10	1.334015
C9	C14	1.388436
C9	C15	1.388469
C11	C18	1.506470
C11	H22	1.091717
C11	H21	1.089019
C12	H24	1.090318
C12	C19	1.505725
C12	H23	1.090390
C13	H25	1.078189
C14	H26	1.081375
C14	C16	1.386297
C15	H27	1.082189
C15	C17	1.386193
C16	H34	1.081755
C16	C20	1.388035
C17	H35	1.081647
C17	C20	1.387832
C18	H29	1.090158
C18	H30	1.089879
C18	H28	1.089989
C19	H32	1.089867
C19	H31	1.089935
C19	H33	1.089858
C20	H36	1.081636

Solvation input


CPCM Dielectric	-0.03080149Eh
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	-1596.59457508	Eh
Nuclear Repulsion	1901.22145738	Eh
Electronic Energy	-3497.81603246	Eh
One Electron Energy	-5970.57797867	Eh
Two Electron Energy	2472.76194621	Eh
Potential Energy	-3188.17094987	Eh
Kinetic Energy	1591.57637479	Eh
Virial Ratio	2.00315297
Dispersion correction	-0.015510081	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.56734	-4.98119	-1.41385
y	-0.79337	1.41270	0.61933
z	-9.51133	8.52660	-0.98473
μ [Debye]			4.65381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.59457508	Eh
Final Single Point Energy	-1596.61008516
CPCM Dielectric	-0.03080149	Eh
Nuclear Repulsion	1901.22145738	Eh
Dispersion correction	-0.015510081	Eh

Report data

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