Triazophos_CONF99_octanol

Title:	Triazophos_CONF99_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390032
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_CONF99_octanol
S	2.126310	-1.292970	-1.835402
P	2.348763	-0.419389	-0.149809
O	0.956613	-0.191402	0.694886
O	3.189540	-1.147371	0.980783
O	3.030078	1.001513	-0.243554
N	-2.137758	0.642400	-0.259717
N	-1.322553	-0.110861	0.495161
N	-0.130946	1.265668	-0.811513
C	-3.540811	0.524068	-0.153390
C	-0.148763	0.307930	0.124159
C	3.054410	-2.559189	1.256617
C	3.270053	1.863573	0.897387
C	-1.406735	1.453149	-1.036441
C	-4.083838	-0.304470	0.820915
C	-4.369443	1.234245	-1.015007
C	-5.461696	-0.414541	0.930165
C	-5.744122	1.116698	-0.889982
C	4.231865	-3.315282	0.697387
C	2.650850	3.213055	0.643974
C	-6.298138	0.294513	0.081070
H	3.005086	-2.645729	2.341568
H	2.115579	-2.943635	0.851822
H	2.874200	1.424786	1.814604
H	4.352015	1.937486	1.006246
H	-1.824242	2.159038	-1.735548
H	-3.440538	-0.857783	1.490072
H	-3.966475	1.875769	-1.786753
H	4.264970	-3.252259	-0.390370
H	5.174300	-2.941889	1.098918
H	4.145443	-4.367415	0.971263
H	3.042058	3.671248	-0.264676
H	1.566171	3.149037	0.563229
H	2.887237	3.873315	1.479109
H	-5.879607	-1.060620	1.691004
H	-6.383193	1.673291	-1.562768
H	-7.372541	0.206911	0.173042

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	1.911505
P2	O4	1.585907
P2	O5	1.578588
P2	O3	1.644253
O3	C10	1.340492
O4	C11	1.444844
O5	C12	1.449994
N6	C9	1.412043
N6	C13	1.339779
N6	N7	1.342312
N7	C10	1.300312
N8	C13	1.308961
N8	C10	1.339053
C9	C15	1.390455
C9	C14	1.389469
C11	H21	1.089514
C11	C18	1.506922
C11	H22	1.092273
C12	H24	1.089934
C12	H23	1.091110
C12	C19	1.506231
C13	H25	1.077656
C14	H26	1.080630
C14	C16	1.386558
C15	C17	1.385349
C15	H27	1.081447
C16	H34	1.082102
C16	C20	1.386851
C17	H35	1.082058
C17	C20	1.387755
C18	H30	1.090624
C18	H28	1.090084
C18	H29	1.090336
C19	H32	1.089563
C19	H31	1.090243
C19	H33	1.090538
C20	H36	1.081885

Solvation input


CPCM Dielectric	-0.02916726Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1596.60247893	Eh
Nuclear Repulsion	1874.96193085	Eh
Electronic Energy	-3471.56440978	Eh
One Electron Energy	-5917.93529178	Eh
Two Electron Energy	2446.37088200	Eh
Potential Energy	-3188.13768631	Eh
Kinetic Energy	1591.53520738	Eh
Virial Ratio	2.00318389
Dispersion correction	-0.015226688	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.40007	-3.76379	-1.36372
y	1.82829	-0.91335	0.91493
z	8.03300	-6.62452	1.40849
μ [Debye]			5.49915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.60247893	Eh
Final Single Point Energy	-1596.61770561
CPCM Dielectric	-0.02916726	Eh
Nuclear Repulsion	1874.96193085	Eh
Dispersion correction	-0.015226688	Eh

Report data

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