Terbufos_CONF574_octanol

Title:	Terbufos_CONF574_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391249
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_CONF574_octanol
S	1.780628	-0.783993	1.146489
S	0.542646	0.586468	-1.335669
S	-2.686769	0.372836	-1.994694
P	-1.390920	0.670649	-0.602176
O	-1.461511	-0.327195	0.651102
O	-1.416356	2.081492	0.145568
C	3.299529	-1.541712	0.426531
C	4.520588	-0.696038	0.762250
C	3.394519	-2.898971	1.117730
C	3.166510	-1.727579	-1.077453
C	1.549530	0.719404	0.196164
C	-1.584355	-1.748051	0.456565
C	-2.639505	2.598069	0.720383
C	-1.641408	-2.408705	1.808768
C	-3.132544	3.773266	-0.083761
H	4.646376	-0.583268	1.839449
H	5.422092	-1.170816	0.366285
H	4.466432	0.301699	0.323174
H	2.537018	-3.532422	0.885628
H	3.461899	-2.801294	2.202976
H	4.293198	-3.418866	0.779382
H	4.037406	-2.268652	-1.456443
H	2.275800	-2.299057	-1.338996
H	3.129426	-0.776037	-1.609738
H	1.104918	1.469479	0.848311
H	2.507082	1.127744	-0.128359
H	-2.490966	-1.954842	-0.116494
H	-0.727180	-2.110757	-0.115775
H	-3.403501	1.819350	0.777552
H	-2.392385	2.890267	1.740866
H	-1.745987	-3.485823	1.674514
H	-0.731386	-2.229746	2.381219
H	-2.496012	-2.061812	2.390639
H	-2.381795	4.561973	-0.141642
H	-3.406266	3.476377	-1.096114
H	-4.018659	4.190902	0.396013

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	1.793523
S1	C7	1.843784
S2	C11	1.837934
S2	P4	2.069728
S3	P4	1.925363
P4	O6	1.596949
P4	O5	1.603553
O5	C12	1.439363
O6	C13	1.446844
C7	C10	1.521252
C7	C9	1.526084
C7	C8	1.522779
C8	H17	1.093120
C8	H16	1.090366
C8	H18	1.091421
C9	H21	1.091968
C9	H20	1.091714
C9	H19	1.091073
C10	H23	1.090117
C10	H22	1.093093
C10	H24	1.090933
C11	H26	1.090396
C11	H25	1.088847
C12	H28	1.092647
C12	H27	1.092292
C12	C14	1.506045
C13	H30	1.089878
C13	H29	1.092411
C13	C15	1.506925
C14	H32	1.089893
C14	H33	1.090530
C14	H31	1.090479
C15	H36	1.090781
C15	H34	1.090428
C15	H35	1.089920

Solvation input


CPCM Dielectric	-0.01789698Eh
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	-2042.20176208	Eh
Nuclear Repulsion	1702.55083001	Eh
Electronic Energy	-3744.75259208	Eh
One Electron Energy	-6200.30854633	Eh
Two Electron Energy	2455.55595425	Eh
Potential Energy	-4079.15734018	Eh
Kinetic Energy	2036.95557811	Eh
Virial Ratio	2.00257550
Dispersion correction	-0.017653346	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.64238	-13.22324	1.41914
y	-8.77768	8.53259	-0.24509
z	11.42207	-9.94754	1.47453
μ [Debye]			5.23898

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.20176208	Eh
Final Single Point Energy	-2042.21941542
CPCM Dielectric	-0.01789698	Eh
Nuclear Repulsion	1702.55083001	Eh
Dispersion correction	-0.017653346	Eh

Report data

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