Terbufos_CONF12_octanol

Title:	Terbufos_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391537
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_CONF12_octanol
S	2.018744	-0.056951	-0.961892
S	-0.161303	-1.468500	0.735373
S	-1.697699	0.206103	-1.809863
P	-1.383497	0.085693	0.090055
O	-2.685112	-0.115643	1.007383
O	-0.708920	1.349682	0.797956
C	3.442074	-0.151538	0.202349
C	4.152518	1.187378	0.016617
C	2.983947	-0.296752	1.646566
C	4.366039	-1.295649	-0.192233
C	1.055420	-1.531966	-0.634385
C	-3.877192	-0.785638	0.557095
C	-1.176519	2.685920	0.500652
C	-3.721928	-2.285022	0.495721
C	-0.198733	3.408412	-0.391832
H	5.051907	1.212180	0.635357
H	4.461602	1.349510	-1.018226
H	3.521242	2.025209	0.318005
H	3.848208	-0.210686	2.310348
H	2.525915	-1.267135	1.840218
H	2.267233	0.476574	1.924097
H	4.735495	-1.177768	-1.211470
H	5.229036	-1.327950	0.477587
H	3.871645	-2.266630	-0.122935
H	0.513198	-1.768256	-1.549861
H	1.690295	-2.389074	-0.406566
H	-4.639639	-0.505758	1.282683
H	-4.175488	-0.382943	-0.412893
H	-2.169229	2.659027	0.043552
H	-1.275260	3.186729	1.464510
H	-4.691359	-2.728025	0.263200
H	-3.023569	-2.595731	-0.281461
H	-3.388882	-2.695984	1.449155
H	-0.125864	2.935489	-1.371270
H	-0.538928	4.435015	-0.537117
H	0.797380	3.445752	0.051360

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	C7	1.841269
S1	C11	1.791905
S2	P4	2.079834
S2	C11	1.833216
S3	P4	1.929484
P4	O6	1.598076
P4	O5	1.605063
O5	C12	1.439690
O6	C13	1.446572
C7	C8	1.527064
C7	C9	1.522081
C7	C10	1.522628
C8	H17	1.092117
C8	H18	1.091469
C8	H16	1.091950
C9	H19	1.093143
C9	H20	1.090384
C9	H21	1.090291
C10	H24	1.091802
C10	H22	1.090522
C10	H23	1.092916
C11	H25	1.089924
C11	H26	1.090689
C12	H27	1.089099
C12	C14	1.508650
C12	H28	1.091797
C13	H29	1.093223
C13	H30	1.090679
C13	C15	1.508174
C14	H32	1.090072
C14	H31	1.090924
C14	H33	1.090342
C15	H34	1.090076
C15	H35	1.091217
C15	H36	1.090896

Solvation input


CPCM Dielectric	-0.01707074Eh
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	-2042.19809936	Eh
Nuclear Repulsion	1731.34829111	Eh
Electronic Energy	-3773.54639048	Eh
One Electron Energy	-6258.63858813	Eh
Two Electron Energy	2485.09219765	Eh
Potential Energy	-4079.15176072	Eh
Kinetic Energy	2036.95366135	Eh
Virial Ratio	2.00257465
Dispersion correction	-0.018089640	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.31869	-14.02405	0.29464
y	2.64612	-2.84147	-0.19534
z	4.96476	-3.95091	1.01384
μ [Debye]			2.72915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19809936	Eh
Final Single Point Energy	-2042.216189
CPCM Dielectric	-0.01707074	Eh
Nuclear Repulsion	1731.34829111	Eh
Dispersion correction	-0.018089640	Eh

Report data

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