Triazophos_CONF11_octanol

Title:	Triazophos_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390097
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_CONF11_octanol
S	1.254401	-2.029110	1.290209
P	1.946015	-0.335734	0.725014
O	1.148988	0.987062	1.269057
O	3.355041	0.121320	1.292653
O	2.090807	-0.077062	-0.834341
N	-2.025359	1.106017	0.182790
N	-0.812269	0.538361	0.101450
N	-0.815068	2.159517	1.650501
C	-3.098630	0.642443	-0.606845
C	-0.143406	1.207766	0.995297
C	4.397173	-0.829264	1.597339
C	1.398851	-0.789203	-1.879572
C	-2.007441	2.066511	1.113305
C	-4.148006	1.496991	-0.919767
C	-3.091200	-0.670312	-1.060814
C	-5.208193	1.021113	-1.675922
C	-4.151203	-1.126940	-1.828439
C	4.943212	-1.524956	0.374512
C	2.397084	-1.228947	-2.918735
C	-5.213959	-0.288409	-2.134816
H	5.169682	-0.236180	2.083462
H	4.021132	-1.551744	2.324455
H	0.866814	-1.645014	-1.460776
H	0.660810	-0.107697	-2.301334
H	-2.871915	2.654703	1.377595
H	-4.141827	2.528613	-0.592854
H	-2.271837	-1.331365	-0.813135
H	4.215799	-2.202304	-0.074319
H	5.276466	-0.813768	-0.381262
H	5.804427	-2.125262	0.670864
H	3.115978	-1.940169	-2.510818
H	1.866367	-1.720010	-3.735293
H	2.942296	-0.383085	-3.338443
H	-6.026590	1.686625	-1.916783
H	-4.145043	-2.149147	-2.183305
H	-6.039954	-0.651832	-2.731789

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	O4	1.586337
P2	O3	1.637383
P2	O5	1.587282
O3	C10	1.339379
O4	C11	1.443081
O5	C12	1.441685
N6	C13	1.337433
N6	N7	1.341804
N6	C9	1.410792
N7	C10	1.301708
N8	C10	1.336507
N8	C13	1.311100
C9	C15	1.389053
C9	C14	1.389015
C11	H21	1.088501
C11	C18	1.509123
C11	H22	1.091825
C12	H23	1.091268
C12	C19	1.506554
C12	H24	1.089513
C13	H25	1.078487
C14	C16	1.386444
C14	H26	1.082199
C15	C17	1.386133
C15	H27	1.081523
C16	H34	1.081986
C16	C20	1.387611
C17	H35	1.082070
C17	C20	1.387967
C18	H30	1.090818
C18	H28	1.090587
C18	H29	1.089973
C19	H31	1.090432
C19	H32	1.090674
C19	H33	1.090364
C20	H36	1.081999

Solvation input


CPCM Dielectric	-0.02674695Eh
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	-1596.60234087	Eh
Nuclear Repulsion	1912.49107789	Eh
Electronic Energy	-3509.09341876	Eh
One Electron Energy	-5992.75120825	Eh
Two Electron Energy	2483.65778950	Eh
Potential Energy	-3188.15342898	Eh
Kinetic Energy	1591.55108811	Eh
Virial Ratio	2.00317379
Dispersion correction	-0.016358017	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.39968	-7.49479	-1.09511
y	-8.25190	8.09855	-0.15334
z	-15.06225	13.19063	-1.87162
μ [Debye]			5.52555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.60234087	Eh
Final Single Point Energy	-1596.61869889
CPCM Dielectric	-0.02674695	Eh
Nuclear Repulsion	1912.49107789	Eh
Dispersion correction	-0.016358017	Eh

Report data

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