Terbufos_CONF177_octanol

Title:	Terbufos_CONF177_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391502
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H21O2PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Terbufos_CONF177_octanol
S	2.507821	-1.655323	0.364079
S	-0.253722	-0.671184	0.955827
S	-0.979033	0.978865	-1.935199
P	-1.621781	0.399960	-0.214495
O	-2.945828	-0.469819	-0.377313
O	-2.111225	1.503667	0.839522
C	3.398238	-0.151864	-0.234844
C	2.679806	1.125773	0.173087
C	4.758366	-0.236579	0.451123
C	3.567304	-0.215561	-1.746537
C	0.845835	-1.454427	-0.284088
C	-3.608979	-1.126788	0.723733
C	-1.241999	2.523918	1.372979
C	-3.670877	-2.608079	0.458633
C	-1.235847	3.769483	0.523044
H	3.276891	1.987716	-0.135702
H	1.705114	1.224424	-0.306545
H	2.539629	1.184939	1.252258
H	5.286508	-1.158887	0.201311
H	4.669586	-0.178545	1.536928
H	5.383742	0.596844	0.124050
H	4.113003	-1.108554	-2.052967
H	2.609050	-0.208875	-2.268967
H	4.126878	0.656250	-2.095123
H	0.836406	-0.861279	-1.199347
H	0.451622	-2.440632	-0.521301
H	-3.101115	-0.927020	1.669474
H	-4.606563	-0.692898	0.792004
H	-1.630868	2.734602	2.368105
H	-0.229791	2.131124	1.493690
H	-4.223058	-3.095898	1.262635
H	-4.183593	-2.827242	-0.478186
H	-2.673852	-3.047954	0.421180
H	-0.771777	3.597792	-0.446417
H	-2.242949	4.154976	0.366571
H	-0.661138	4.540390	1.037840

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	C11	1.795182
S1	C7	1.847144
S2	P4	2.094896
S2	C11	1.832999
S3	P4	1.925897
P4	O6	1.602709
P4	O5	1.592522
O5	C12	1.443496
O6	C13	1.442582
C7	C8	1.521482
C7	C9	1.525672
C7	C10	1.522451
C8	H18	1.089844
C8	H16	1.093072
C8	H17	1.090781
C9	H19	1.091784
C9	H21	1.092092
C9	H20	1.090973
C10	H23	1.091434
C10	H22	1.090469
C10	H24	1.093019
C11	H25	1.090694
C11	H26	1.088244
C12	H27	1.091906
C12	H28	1.089998
C12	C14	1.506098
C13	H30	1.092439
C13	H29	1.088982
C13	C15	1.507932
C14	H32	1.090202
C14	H33	1.090391
C14	H31	1.090546
C15	H35	1.089653
C15	H34	1.088436
C15	H36	1.090689

Solvation input


CPCM Dielectric	-0.01702701Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2042.19799174	Eh
Nuclear Repulsion	1700.97501060	Eh
Electronic Energy	-3743.17300235	Eh
One Electron Energy	-6196.92148565	Eh
Two Electron Energy	2453.74848330	Eh
Potential Energy	-4079.15337472	Eh
Kinetic Energy	2036.95538298	Eh
Virial Ratio	2.00257375
Dispersion correction	-0.018059287	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.23150	-12.04350	0.18800
y	4.81936	-4.59787	0.22149
z	2.96440	-1.61996	1.34444
μ [Debye]			3.49617

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19799174	Eh
Final Single Point Energy	-2042.21605103
CPCM Dielectric	-0.01702701	Eh
Nuclear Repulsion	1700.9750106	Eh
Dispersion correction	-0.018059287	Eh

Report data

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