Triazophos_CONF48_octanol

Title:	Triazophos_CONF48_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390064
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_CONF48_octanol
S	2.349722	-0.712164	-1.700494
P	2.318640	0.023531	0.067441
O	0.890233	0.701688	0.497760
O	2.634334	-0.911809	1.303789
O	3.268501	1.253201	0.378193
N	-2.291602	-0.206389	0.039880
N	-1.359706	0.757441	0.099312
N	-0.430948	-1.255689	0.430456
C	-3.651497	0.107817	-0.169419
C	-0.280704	0.071453	0.336105
C	3.100081	-2.274998	1.215851
C	3.429141	2.343316	-0.557350
C	-1.718031	-1.399957	0.236853
C	-4.545757	-0.888558	-0.541749
C	-4.084305	1.416671	0.002090
C	-5.882138	-0.570618	-0.723707
C	-5.422567	1.720812	-0.194701
C	2.342457	-3.119375	2.206310
C	4.782975	2.270281	-1.215225
C	-6.327590	0.732550	-0.552961
H	2.963880	-2.649649	0.200475
H	4.168413	-2.267677	1.432939
H	2.633804	2.331262	-1.305275
H	3.318495	3.256194	0.026358
H	-2.258947	-2.332098	0.248336
H	-4.217030	-1.906656	-0.701821
H	-3.387768	2.191895	0.288436
H	2.718549	-4.141837	2.159827
H	2.472637	-2.763033	3.228192
H	1.277935	-3.141837	1.976065
H	4.905544	3.126568	-1.879191
H	5.588211	2.298767	-0.481179
H	4.887022	1.365089	-1.813226
H	-6.574798	-1.350545	-1.010706
H	-5.756442	2.741357	-0.060815
H	-7.371242	0.975683	-0.701458

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	1.915152
P2	O5	1.584579
P2	O4	1.582113
P2	O3	1.638724
O3	C10	1.339560
O4	C11	1.443239
O5	C12	1.445475
N6	C9	1.411328
N6	C13	1.338800
N6	N7	1.341988
N7	C10	1.300344
N8	C10	1.338948
N8	C13	1.309534
C9	C15	1.389186
C9	C14	1.389638
C11	H22	1.090190
C11	H21	1.090827
C11	C18	1.505980
C12	H24	1.089176
C12	H23	1.091832
C12	C19	1.506984
C13	H25	1.077780
C14	H26	1.081762
C14	C16	1.385680
C15	H27	1.080801
C15	C17	1.386425
C16	H34	1.081865
C16	C20	1.387742
C17	H35	1.082086
C17	C20	1.387112
C18	H30	1.089369
C18	H29	1.090032
C18	H28	1.090429
C19	H33	1.089864
C19	H31	1.090459
C19	H32	1.089972
C20	H36	1.081838

Solvation input


CPCM Dielectric	-0.02591292Eh
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	-1596.60228850	Eh
Nuclear Repulsion	1868.07718043	Eh
Electronic Energy	-3464.67946892	Eh
One Electron Energy	-5904.33627678	Eh
Two Electron Energy	2439.65680786	Eh
Potential Energy	-3188.15681579	Eh
Kinetic Energy	1591.55452729	Eh
Virial Ratio	2.00317159
Dispersion correction	-0.014681744	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.66258	-4.97751	-1.31493
y	-1.54388	1.06615	-0.47773
z	1.86843	-1.54011	0.32833
μ [Debye]			3.65266

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.6022885	Eh
Final Single Point Energy	-1596.61697024
CPCM Dielectric	-0.02591292	Eh
Nuclear Repulsion	1868.07718043	Eh
Dispersion correction	-0.014681744	Eh

Report data

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