Terbufos_CONF565_octanol

Title:	Terbufos_CONF565_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391256
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_CONF565_octanol
S	2.058618	0.102537	0.847785
S	-0.279167	-1.684168	1.091244
S	-0.794921	-0.298690	-1.996423
P	-1.297742	-0.324683	-0.134521
O	-2.752752	-0.882658	0.227468
O	-1.282602	1.088560	0.611481
C	3.589681	0.219869	-0.173583
C	3.270242	0.099451	-1.657006
C	4.128950	1.614272	0.133729
C	4.591432	-0.843166	0.253525
C	1.398398	-1.525593	0.427584
C	-3.935397	-0.202142	-0.242818
C	-0.712135	2.305223	0.105177
C	-5.097656	-1.155234	-0.143435
C	-1.808028	3.297699	-0.190819
H	2.905242	-0.892618	-1.924114
H	2.523999	0.829002	-1.970281
H	4.177692	0.272781	-2.240940
H	5.058680	1.776578	-0.415355
H	4.347048	1.742891	1.195445
H	3.427257	2.394132	-0.166693
H	4.218045	-1.852833	0.072959
H	5.517080	-0.734280	-0.317488
H	4.839151	-0.758461	1.312105
H	1.370894	-1.689222	-0.649135
H	1.965977	-2.333577	0.890161
H	-4.103276	0.684924	0.371075
H	-3.791201	0.120731	-1.277023
H	-0.039855	2.676691	0.877830
H	-0.115613	2.102817	-0.785098
H	-6.003561	-0.647752	-0.475842
H	-4.952477	-2.031291	-0.775668
H	-5.259390	-1.487005	0.882603
H	-1.362603	4.242103	-0.506089
H	-2.456804	2.949366	-0.995447
H	-2.419907	3.496073	0.689698

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	1.844211
S1	C11	1.806451
S2	P4	2.094802
S2	C11	1.811026
S3	P4	1.928778
P4	O5	1.599821
P4	O6	1.598125
O5	C12	1.443233
O6	C13	1.435982
C7	C8	1.522198
C7	C9	1.526306
C7	C10	1.521831
C8	H18	1.092926
C8	H17	1.089617
C8	H16	1.090308
C9	H21	1.091242
C9	H20	1.091490
C9	H19	1.091895
C10	H24	1.090473
C10	H22	1.091535
C10	H23	1.093040
C11	H26	1.090395
C11	H25	1.089429
C12	H28	1.092986
C12	C14	1.506356
C12	H27	1.091757
C13	H29	1.089468
C13	H30	1.090594
C13	C15	1.507847
C14	H33	1.090405
C14	H31	1.090273
C14	H32	1.090079
C15	H34	1.090733
C15	H35	1.090721
C15	H36	1.090440

Solvation input


CPCM Dielectric	-0.01681177Eh
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	-2042.19941689	Eh
Nuclear Repulsion	1708.86933412	Eh
Electronic Energy	-3751.06875101	Eh
One Electron Energy	-6213.27930073	Eh
Two Electron Energy	2462.21054972	Eh
Potential Energy	-4079.15439812	Eh
Kinetic Energy	2036.95498123	Eh
Virial Ratio	2.00257464
Dispersion correction	-0.017732679	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.18566	-9.73142	0.45425
y	11.20882	-10.33326	0.87556
z	-4.60295	4.50291	-0.10004
μ [Debye]			2.52004

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19941689	Eh
Final Single Point Energy	-2042.21714957
CPCM Dielectric	-0.01681177	Eh
Nuclear Repulsion	1708.86933412	Eh
Dispersion correction	-0.017732679	Eh

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