Triazophos_CONF49_octanol

Title:	Triazophos_CONF49_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390063
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_CONF49_octanol
S	2.370022	-1.348175	-1.842294
P	2.292728	-0.061904	-0.432118
O	0.882488	0.776879	-0.332784
O	2.515734	-0.550072	1.063399
O	3.280795	1.155201	-0.630285
N	-2.317517	-0.095966	0.058087
N	-1.399565	0.816077	-0.303512
N	-0.404373	-1.074632	0.373055
C	-3.696684	0.197175	-0.016849
C	-0.288245	0.175497	-0.091947
C	2.630036	-1.933146	1.459801
C	3.527625	2.192300	0.350599
C	-1.703795	-1.217631	0.453714
C	-4.638039	-0.751148	0.368329
C	-4.103041	1.442676	-0.479391
C	-5.986646	-0.444534	0.287035
C	-5.456566	1.733737	-0.554469
C	4.065683	-2.391945	1.444681
C	4.767918	1.897656	1.156078
C	-6.404489	0.796051	-0.173222
H	2.212977	-1.974139	2.465111
H	2.009788	-2.555584	0.815084
H	3.653321	3.103764	-0.232371
H	2.658063	2.333384	0.994827
H	-2.216652	-2.103619	0.789904
H	-4.345656	-1.726987	0.731183
H	-3.373351	2.180832	-0.779563
H	4.113325	-3.417244	1.814714
H	4.480739	-2.383193	0.436474
H	4.695659	-1.777108	2.088362
H	4.992138	2.761455	1.783534
H	4.640441	1.036321	1.810449
H	5.630501	1.723269	0.512299
H	-6.713508	-1.188029	0.586204
H	-5.766234	2.706056	-0.914434
H	-7.459289	1.028758	-0.233253

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	1.910252
P2	O5	1.580155
P2	O4	1.588902
P2	O3	1.643837
O3	C10	1.338013
O4	C11	1.443292
O5	C12	1.448666
N6	C9	1.411966
N6	C13	1.338397
N6	N7	1.343582
N7	C10	1.300052
N8	C13	1.309753
N8	C10	1.338856
C9	C15	1.389368
C9	C14	1.390621
C11	H22	1.089861
C11	H21	1.089159
C11	C18	1.507252
C12	H24	1.091363
C12	H23	1.089229
C12	C19	1.507958
C13	H25	1.077507
C14	C16	1.385410
C14	H26	1.081394
C15	H27	1.080474
C15	C17	1.386500
C16	H34	1.081950
C16	C20	1.387617
C17	H35	1.082069
C17	C20	1.386781
C18	H29	1.090335
C18	H28	1.091069
C18	H30	1.090513
C19	H31	1.090928
C19	H32	1.089197
C19	H33	1.090372
C20	H36	1.081831

Solvation input


CPCM Dielectric	-0.02747409Eh
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	-1596.60143583	Eh
Nuclear Repulsion	1873.40755915	Eh
Electronic Energy	-3470.00899498	Eh
One Electron Energy	-5914.71654656	Eh
Two Electron Energy	2444.70755158	Eh
Potential Energy	-3188.13816036	Eh
Kinetic Energy	1591.53672453	Eh
Virial Ratio	2.00318228
Dispersion correction	-0.015453450	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.70159	-8.08459	-1.38300
y	0.23176	-0.31977	-0.08801
z	12.58827	-10.24841	2.33986
μ [Debye]			6.91228

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.60143583	Eh
Final Single Point Energy	-1596.61688928
CPCM Dielectric	-0.02747409	Eh
Nuclear Repulsion	1873.40755915	Eh
Dispersion correction	-0.015453450	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License