Terbufos_CONF305_octanol

Title:	Terbufos_CONF305_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391403
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_CONF305_octanol
S	1.731397	-1.571665	0.297016
S	-0.336850	0.134931	1.567421
S	-0.144634	2.034535	-1.260526
P	-1.150902	0.724287	-0.273613
O	-1.462890	-0.563276	-1.151665
O	-2.610202	1.161194	0.217777
C	3.312500	-1.259901	-0.599393
C	3.699533	-2.628406	-1.151938
C	3.091874	-0.276948	-1.739962
C	4.382449	-0.754435	0.358063
C	1.421592	-0.004968	1.144857
C	-1.899773	-1.848940	-0.667750
C	-2.854901	2.393836	0.921524
C	-3.358997	-1.882607	-0.284380
C	-4.197690	2.929396	0.497134
H	2.927946	-3.035645	-1.808315
H	4.615433	-2.538970	-1.739907
H	3.884305	-3.350770	-0.355339
H	2.334198	-0.637580	-2.436022
H	4.022694	-0.138117	-2.296094
H	2.776825	0.704799	-1.385051
H	4.138957	0.228289	0.765178
H	4.532594	-1.440265	1.192623
H	5.334068	-0.655556	-0.170497
H	1.949998	0.053995	2.096645
H	1.708887	0.854228	0.537496
H	-1.705273	-2.527030	-1.497347
H	-1.267283	-2.160139	0.165308
H	-2.834944	2.186074	1.992779
H	-2.064468	3.115449	0.701891
H	-3.643979	-2.920946	-0.109111
H	-3.565680	-1.329092	0.630571
H	-3.994486	-1.494201	-1.080553
H	-4.211657	3.173250	-0.565358
H	-4.998090	2.218112	0.703159
H	-4.412164	3.841971	1.054157

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	1.844080
S1	C11	1.808135
S2	P4	2.097481
S2	C11	1.813905
S3	P4	1.924402
P4	O6	1.600596
P4	O5	1.589380
O5	C12	1.441517
O6	C13	1.440328
C7	C8	1.525748
C7	C10	1.522172
C7	C9	1.521765
C8	H18	1.091110
C8	H17	1.092053
C8	H16	1.091797
C9	H20	1.093153
C9	H21	1.090433
C9	H19	1.090242
C10	H24	1.093038
C10	H23	1.090595
C10	H22	1.091227
C11	H26	1.090708
C11	H25	1.090225
C12	C14	1.509119
C12	H27	1.088975
C12	H28	1.091272
C13	H29	1.091398
C13	C15	1.506656
C13	H30	1.092588
C14	H32	1.089143
C14	H31	1.090909
C14	H33	1.090228
C15	H35	1.090418
C15	H34	1.090206
C15	H36	1.090443

Solvation input


CPCM Dielectric	-0.01749693Eh
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	-2042.19883063	Eh
Nuclear Repulsion	1709.69745435	Eh
Electronic Energy	-3751.89628498	Eh
One Electron Energy	-6214.92806092	Eh
Two Electron Energy	2463.03177595	Eh
Potential Energy	-4079.15607460	Eh
Kinetic Energy	2036.95724397	Eh
Virial Ratio	2.00257324
Dispersion correction	-0.017649740	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.89627	-6.80948	0.08680
y	-6.48625	5.94192	-0.54433
z	-1.47967	2.61902	1.13935
μ [Debye]			3.21710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19883063	Eh
Final Single Point Energy	-2042.21648037
CPCM Dielectric	-0.01749693	Eh
Nuclear Repulsion	1709.69745435	Eh
Dispersion correction	-0.017649740	Eh

Report data

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