Terbufos_CONF72_octanol

Title:	Terbufos_CONF72_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391199
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_CONF72_octanol
S	1.975052	-0.790362	-0.999846
S	0.346840	0.735174	1.136958
S	-1.449737	0.662230	-1.749341
P	-1.515906	0.607167	0.175345
O	-2.272914	-0.626373	0.848166
O	-2.359372	1.743082	0.923945
C	3.433376	-1.346858	-0.014874
C	3.142523	-1.335369	1.478905
C	3.676435	-2.777090	-0.487881
C	4.640308	-0.475808	-0.335552
C	1.529795	0.780003	-0.256578
C	-2.387809	-1.920197	0.228807
C	-2.067765	3.135688	0.700360
C	-1.153052	-2.763758	0.420964
C	-3.124263	3.767424	-0.170949
H	3.995130	-1.758682	2.016390
H	2.995966	-0.326157	1.866582
H	2.262370	-1.927665	1.729492
H	3.851663	-2.828464	-1.564344
H	2.836122	-3.430645	-0.248473
H	4.562543	-3.180365	0.007301
H	4.481225	0.567143	-0.055587
H	5.513998	-0.827355	0.219201
H	4.883183	-0.505144	-1.398153
H	2.408952	1.292427	0.134722
H	1.115159	1.412698	-1.039500
H	-3.252676	-2.379331	0.706238
H	-2.618658	-1.798831	-0.831600
H	-2.040482	3.600349	1.686296
H	-1.075673	3.261643	0.257890
H	-1.336880	-3.755322	0.004338
H	-0.286043	-2.344056	-0.090532
H	-0.908592	-2.884656	1.476815
H	-3.145614	3.317817	-1.163718
H	-4.116210	3.680135	0.272944
H	-2.903262	4.829472	-0.288078

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	1.793529
S1	C7	1.845689
S2	C11	1.828479
S2	P4	2.100216
S3	P4	1.926610
P4	O5	1.596048
P4	O6	1.600669
O5	C12	1.439023
O6	C13	1.440270
C7	C9	1.525902
C7	C8	1.521875
C7	C10	1.522579
C8	H16	1.093171
C8	H18	1.090082
C8	H17	1.091000
C9	H21	1.092256
C9	H19	1.091841
C9	H20	1.091135
C10	H23	1.093010
C10	H24	1.090399
C10	H22	1.091529
C11	H25	1.090234
C11	H26	1.088666
C12	C14	1.507695
C12	H27	1.089376
C12	H28	1.092009
C13	H29	1.090286
C13	H30	1.093568
C13	C15	1.508131
C14	H33	1.090504
C14	H31	1.091132
C14	H32	1.090634
C15	H35	1.090238
C15	H36	1.091103
C15	H34	1.090042

Solvation input


CPCM Dielectric	-0.01723079Eh
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	-2042.19746686	Eh
Nuclear Repulsion	1708.94964216	Eh
Electronic Energy	-3751.14710901	Eh
One Electron Energy	-6213.39687622	Eh
Two Electron Energy	2462.24976720	Eh
Potential Energy	-4079.15761538	Eh
Kinetic Energy	2036.96014853	Eh
Virial Ratio	2.00257114
Dispersion correction	-0.017716537	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.33800	-15.07099	1.26701
y	-7.12317	7.24410	0.12093
z	3.08683	-2.18005	0.90678
μ [Debye]			3.97221

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19746686	Eh
Final Single Point Energy	-2042.21518339
CPCM Dielectric	-0.01723079	Eh
Nuclear Repulsion	1708.94964216	Eh
Dispersion correction	-0.017716537	Eh

Report data

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