Triazophos_CONF59_octanol

Title:	Triazophos_CONF59_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390056
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_CONF59_octanol
S	2.688563	-0.587374	-1.835946
P	2.313134	0.130367	-0.101241
O	0.836029	0.805015	0.095011
O	2.349239	-0.836680	1.152473
O	3.177386	1.369034	0.382703
N	-2.330024	-0.237787	-0.114194
N	-1.441308	0.764504	-0.012299
N	-0.387795	-1.211545	-0.116368
C	-3.718434	0.020711	-0.132164
C	-0.311063	0.120576	-0.015277
C	3.083498	-2.076417	1.218497
C	3.989934	2.189301	-0.482400
C	-1.681471	-1.406766	-0.177466
C	-4.621449	-1.021281	-0.312440
C	-4.173162	1.323260	0.032589
C	-5.980293	-0.751674	-0.326576
C	-5.536687	1.576399	0.014666
C	2.191476	-3.149579	1.785364
C	5.423704	1.727806	-0.458065
C	-6.446411	0.545249	-0.164435
H	3.440519	-2.353070	0.224571
H	3.952991	-1.903990	1.853851
H	3.588603	2.182871	-1.497722
H	3.893457	3.202953	-0.093192
H	-2.166077	-2.365552	-0.260124
H	-4.291293	-2.041934	-0.447195
H	-3.474920	2.135306	0.175948
H	1.336030	-3.341151	1.138451
H	2.761684	-4.075948	1.870066
H	1.828154	-2.891552	2.780783
H	5.529585	0.726173	-0.876499
H	6.031987	2.406649	-1.057426
H	5.825813	1.727335	0.555941
H	-6.676274	-1.567739	-0.468643
H	-5.884327	2.592973	0.143371
H	-7.508743	0.748981	-0.178412

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	1.914497
P2	O5	1.586010
P2	O4	1.583756
P2	O3	1.635697
O3	C10	1.340313
O4	C11	1.442374
O5	C12	1.442732
N6	C13	1.338333
N6	C9	1.412383
N6	N7	1.343423
N7	C10	1.300810
N8	C10	1.338153
N8	C13	1.309749
C9	C14	1.390569
C9	C15	1.389444
C11	C18	1.506226
C11	H21	1.091737
C11	H22	1.090607
C12	C19	1.506408
C12	H23	1.091781
C12	H24	1.090083
C13	H25	1.077472
C14	H26	1.081154
C14	C16	1.385404
C15	H27	1.080515
C15	C17	1.386939
C16	H34	1.081913
C16	C20	1.387647
C17	C20	1.386703
C17	H35	1.082054
C18	H28	1.089488
C18	H29	1.091087
C18	H30	1.090614
C19	H33	1.090825
C19	H31	1.090672
C19	H32	1.090903
C20	H36	1.081782

Solvation input


CPCM Dielectric	-0.02660755Eh
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	-1596.60090201	Eh
Nuclear Repulsion	1862.83839002	Eh
Electronic Energy	-3459.43929203	Eh
One Electron Energy	-5893.90177217	Eh
Two Electron Energy	2434.46248014	Eh
Potential Energy	-3188.13624299	Eh
Kinetic Energy	1591.53534098	Eh
Virial Ratio	2.00318281
Dispersion correction	-0.014619440	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.78491	-6.66524	-0.88033
y	-3.75953	3.05157	-0.70797
z	4.85813	-4.22776	0.63037
μ [Debye]			3.28823

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.60090201	Eh
Final Single Point Energy	-1596.61552145
CPCM Dielectric	-0.02660755	Eh
Nuclear Repulsion	1862.83839002	Eh
Dispersion correction	-0.014619440	Eh

Report data

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