Triazophos_CONF64_octanol

Title:	Triazophos_CONF64_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390053
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_CONF64_octanol
S	1.153106	-2.726329	0.743872
P	1.958165	-1.000116	0.601124
O	1.231879	0.209997	1.440078
O	3.397627	-0.920475	1.253812
O	2.108138	-0.356046	-0.842089
N	-1.863790	0.914315	0.350260
N	-0.716621	0.242487	0.167134
N	-0.605801	1.491248	2.027017
C	-2.957423	0.737550	-0.523346
C	-0.015334	0.628393	1.194090
C	4.179121	0.295686	1.345820
C	1.592072	-0.920662	-2.064632
C	-1.779276	1.648538	1.464952
C	-3.894877	1.751191	-0.674269
C	-3.086787	-0.459426	-1.216034
C	-4.984763	1.548467	-1.506726
C	-4.172697	-0.640292	-2.058043
C	5.606705	-0.089176	1.627274
C	1.219899	0.205106	-2.991738
C	-5.127618	0.356541	-2.202438
H	4.108793	0.858869	0.413728
H	3.774907	0.910668	2.150737
H	2.370132	-1.550104	-2.497796
H	0.729579	-1.551335	-1.849722
H	-2.585929	2.260969	1.835723
H	-3.780356	2.696801	-0.160502
H	-2.355111	-1.246179	-1.092934
H	6.026088	-0.693374	0.822748
H	6.206942	0.816939	1.712836
H	5.698410	-0.639398	2.563960
H	0.863264	-0.213777	-3.933237
H	0.420601	0.816541	-2.573289
H	2.072875	0.845701	-3.215209
H	-5.717459	2.336470	-1.620145
H	-4.274203	-1.573130	-2.596773
H	-5.976436	0.206418	-2.856271

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	1.910055
P2	O5	1.587508
P2	O4	1.582528
P2	O3	1.641861
O3	C10	1.338322
O4	C11	1.448532
O5	C12	1.442126
N6	C13	1.337447
N6	N7	1.341970
N6	C9	1.410839
N7	C10	1.302062
N8	C13	1.310611
N8	C10	1.336764
C9	C15	1.388994
C9	C14	1.388908
C11	H21	1.091291
C11	C18	1.505102
C11	H22	1.090634
C12	H24	1.089876
C12	H23	1.090507
C12	C19	1.505122
C13	H25	1.078532
C14	H26	1.082243
C14	C16	1.386338
C15	H27	1.081427
C15	C17	1.385963
C16	H34	1.081969
C16	C20	1.387483
C17	H35	1.081998
C17	C20	1.387948
C18	H29	1.090252
C18	H30	1.090199
C18	H28	1.090046
C19	H31	1.090446
C19	H33	1.089894
C19	H32	1.089876
C20	H36	1.081909

Solvation input


CPCM Dielectric	-0.02758923Eh
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	-1596.60394299	Eh
Nuclear Repulsion	1907.62226157	Eh
Electronic Energy	-3504.22620456	Eh
One Electron Energy	-5982.92265433	Eh
Two Electron Energy	2478.69644977	Eh
Potential Energy	-3188.14691713	Eh
Kinetic Energy	1591.54297414	Eh
Virial Ratio	2.00317991
Dispersion correction	-0.015912082	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.08592	-6.13444	-1.04852
y	6.48984	-4.55963	1.93021
z	-12.76920	10.95578	-1.81341
μ [Debye]			7.24015

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.60394299	Eh
Final Single Point Energy	-1596.61985507
CPCM Dielectric	-0.02758923	Eh
Nuclear Repulsion	1907.62226157	Eh
Dispersion correction	-0.015912082	Eh

Report data

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