Triazophos_CONF13_octanol

Title:	Triazophos_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390092
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_CONF13_octanol
S	1.891229	-0.547464	-1.872407
P	2.061338	0.046810	-0.059905
O	1.219903	1.398023	0.326484
O	1.614065	-0.928491	1.104470
O	3.491211	0.523351	0.432529
N	-2.108183	0.983302	0.154075
N	-0.888184	0.425175	0.132946
N	-0.730003	2.649125	0.379777
C	-3.267889	0.194288	0.001253
C	-0.118124	1.465512	0.272723
C	1.397911	-2.343088	0.937510
C	4.512059	1.029286	-0.456038
C	-1.993119	2.307849	0.299304
C	-4.472245	0.616840	0.548932
C	-3.185821	-1.003452	-0.697579
C	-5.606818	-0.160813	0.374368
C	-4.325205	-1.777615	-0.849823
C	2.692572	-3.114344	0.956494
C	5.525936	-0.042785	-0.761601
C	-5.538402	-1.359919	-0.320546
H	0.759665	-2.625006	1.773303
H	0.842025	-2.522109	0.015554
H	4.063022	1.417457	-1.371889
H	4.967389	1.866679	0.071050
H	-2.837520	2.978279	0.326398
H	-4.532099	1.533313	1.121431
H	-2.245269	-1.326619	-1.122461
H	3.259005	-2.924437	1.868409
H	2.471428	-4.181738	0.916429
H	3.321265	-2.875487	0.097932
H	5.078379	-0.874297	-1.306262
H	6.315578	0.377119	-1.386077
H	5.988513	-0.427960	0.147497
H	-6.544805	0.169116	0.801006
H	-4.261226	-2.711285	-1.392961
H	-6.424886	-1.967334	-0.446248

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	1.915010
P2	O5	1.585597
P2	O3	1.638013
P2	O4	1.583362
O3	C10	1.340806
O4	C11	1.440723
O5	C12	1.444871
N6	C9	1.410963
N6	N7	1.341771
N6	C13	1.337444
N7	C10	1.301857
N8	C10	1.336711
N8	C13	1.310880
C9	C14	1.388876
C9	C15	1.389130
C11	H22	1.091357
C11	C18	1.507098
C11	H21	1.088754
C12	C19	1.506868
C12	H23	1.091373
C12	H24	1.089208
C13	H25	1.078528
C14	H26	1.082248
C14	C16	1.386533
C15	H27	1.081480
C15	C17	1.385894
C16	C20	1.387603
C16	H34	1.081986
C17	H35	1.082050
C17	C20	1.387967
C18	H28	1.090183
C18	H30	1.090613
C18	H29	1.090798
C19	H33	1.090319
C19	H32	1.090791
C19	H31	1.090126
C20	H36	1.081946

Solvation input


CPCM Dielectric	-0.02696093Eh
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	-1596.60283530	Eh
Nuclear Repulsion	1901.30226509	Eh
Electronic Energy	-3497.90510039	Eh
One Electron Energy	-5970.66304061	Eh
Two Electron Energy	2472.75794022	Eh
Potential Energy	-3188.15276932	Eh
Kinetic Energy	1591.54993402	Eh
Virial Ratio	2.00317483
Dispersion correction	-0.015650055	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.26487	-8.47729	-1.21242
y	-12.85541	11.97257	-0.88284
z	1.10104	-0.65559	0.44545
μ [Debye]			3.97675

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.6028353	Eh
Final Single Point Energy	-1596.61848536
CPCM Dielectric	-0.02696093	Eh
Nuclear Repulsion	1901.30226509	Eh
Dispersion correction	-0.015650055	Eh

Report data

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