Terbufos_CONF417_octanol

Title:	Terbufos_CONF417_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391335
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_CONF417_octanol
S	3.176144	0.023811	0.198504
S	0.468303	1.111316	1.041189
S	-1.299583	0.446125	-1.811009
P	-1.323558	0.592892	0.114987
O	-1.733213	-0.714372	0.934072
O	-2.369721	1.645156	0.719121
C	2.831958	-1.678970	-0.424215
C	3.955588	-2.520122	0.173055
C	1.479919	-2.188452	0.051002
C	2.907589	-1.700783	-1.944594
C	1.733593	0.973822	-0.284419
C	-2.923519	-1.462619	0.591072
C	-2.472985	2.989071	0.211963
C	-2.548383	-2.774337	-0.048606
C	-3.916450	3.288971	-0.097262
H	3.907969	-2.544583	1.262823
H	3.873476	-3.548028	-0.187077
H	4.941003	-2.150261	-0.116449
H	0.655893	-1.652402	-0.421581
H	1.369344	-2.113883	1.133207
H	1.372626	-3.240572	-0.228369
H	2.150314	-1.060250	-2.401107
H	3.885535	-1.377514	-2.303067
H	2.733889	-2.716143	-2.311072
H	2.067139	1.987008	-0.499790
H	1.266758	0.587938	-1.191726
H	-3.457102	-1.617040	1.528450
H	-3.575079	-0.881952	-0.065741
H	-2.081984	3.658759	0.979497
H	-1.857350	3.112189	-0.682469
H	-2.074726	-2.626409	-1.018895
H	-1.874222	-3.349960	0.586811
H	-3.450037	-3.368583	-0.203298
H	-4.006894	4.321918	-0.435836
H	-4.294260	2.641565	-0.888983
H	-4.548150	3.169430	0.783056

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	1.845456
S1	C11	1.793513
S2	C11	1.837689
S2	P4	2.082638
S3	P4	1.931729
P4	O6	1.602091
P4	O5	1.596138
O5	C12	1.447187
O6	C13	1.440132
C7	C10	1.522415
C7	C9	1.520991
C7	C8	1.525389
C8	H16	1.091082
C8	H17	1.092258
C8	H18	1.091628
C9	H20	1.090392
C9	H21	1.093854
C9	H19	1.090735
C10	H22	1.091857
C10	H23	1.090589
C10	H24	1.093359
C11	H25	1.088202
C11	H26	1.090893
C12	C14	1.506824
C12	H27	1.089603
C12	H28	1.092295
C13	H29	1.091088
C13	C15	1.506370
C13	H30	1.092782
C14	H32	1.090683
C14	H31	1.089814
C14	H33	1.090889
C15	H34	1.090776
C15	H35	1.090274
C15	H36	1.090089

Solvation input


CPCM Dielectric	-0.01547124Eh
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	-2042.19840627	Eh
Nuclear Repulsion	1701.42441450	Eh
Electronic Energy	-3743.62282077	Eh
One Electron Energy	-6198.15083877	Eh
Two Electron Energy	2454.52801799	Eh
Potential Energy	-4079.15110212	Eh
Kinetic Energy	2036.95269584	Eh
Virial Ratio	2.00257527
Dispersion correction	-0.018337130	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.33264	-0.49445	-0.82709
y	-13.20054	12.96597	-0.23458
z	-5.26902	5.14522	-0.12380
μ [Debye]			2.20775

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19840627	Eh
Final Single Point Energy	-2042.2167434
CPCM Dielectric	-0.01547124	Eh
Nuclear Repulsion	1701.4244145	Eh
Dispersion correction	-0.018337130	Eh

Report data

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