Terbufos_CONF280_octanol

Title:	Terbufos_CONF280_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391421
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_CONF280_octanol
S	1.678244	-1.555351	-0.745585
S	0.766755	1.375413	-0.230408
S	-1.894178	-0.181511	-1.700584
P	-1.181746	0.655496	-0.115627
O	-1.164144	-0.212982	1.222166
O	-1.956185	1.964262	0.393752
C	2.989151	-1.543051	0.555041
C	4.196723	-0.724743	0.123687
C	2.435684	-1.037427	1.881632
C	3.374630	-3.014781	0.686329
C	1.541137	0.134020	-1.327270
C	-2.272583	-1.067090	1.584318
C	-2.317406	3.036001	-0.495651
C	-1.922255	-2.514501	1.352852
C	-3.548650	3.714748	0.046385
H	3.978473	0.342523	0.066407
H	4.996440	-0.843375	0.858878
H	4.583412	-1.048469	-0.843575
H	3.206267	-1.111268	2.653850
H	1.579292	-1.627895	2.208865
H	2.124099	0.004456	1.825125
H	4.115091	-3.127846	1.481174
H	2.517917	-3.638902	0.949359
H	3.809994	-3.405430	-0.234430
H	2.512000	0.556839	-1.585659
H	0.959520	0.087637	-2.248500
H	-2.462133	-0.870587	2.639489
H	-3.173428	-0.790852	1.031797
H	-1.479088	3.733224	-0.556622
H	-2.503453	2.643924	-1.498466
H	-2.740066	-3.142690	1.708460
H	-1.771735	-2.725667	0.294576
H	-1.021299	-2.800318	1.897002
H	-4.400499	3.034579	0.069955
H	-3.385337	4.105358	1.051311
H	-3.808246	4.554400	-0.598984

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	1.846688
S1	C11	1.791963
S2	C11	1.828614
S2	P4	2.080411
S3	P4	1.928789
P4	O6	1.603774
P4	O5	1.595072
O5	C12	1.445438
O6	C13	1.438799
C7	C10	1.527030
C7	C8	1.521159
C7	C9	1.523754
C8	H18	1.090836
C8	H17	1.092761
C8	H16	1.090858
C9	H21	1.088944
C9	H19	1.093422
C9	H20	1.090477
C10	H23	1.092094
C10	H24	1.090846
C10	H22	1.092174
C11	H25	1.090007
C11	H26	1.090456
C12	C14	1.507085
C12	H27	1.089921
C12	H28	1.092295
C13	C15	1.506805
C13	H29	1.092069
C13	H30	1.092692
C14	H33	1.090648
C14	H31	1.090822
C14	H32	1.089585
C15	H35	1.090469
C15	H34	1.090336
C15	H36	1.090370

Solvation input


CPCM Dielectric	-0.01676030Eh
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	-2042.19961220	Eh
Nuclear Repulsion	1718.57201629	Eh
Electronic Energy	-3760.77162849	Eh
One Electron Energy	-6232.96087695	Eh
Two Electron Energy	2472.18924846	Eh
Potential Energy	-4079.15675222	Eh
Kinetic Energy	2036.95714001	Eh
Virial Ratio	2.00257368
Dispersion correction	-0.017803890	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.64004	-8.02433	0.61572
y	-5.87901	6.48296	0.60394
z	10.64147	-9.76321	0.87825
μ [Debye]			3.12877

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.1996122	Eh
Final Single Point Energy	-2042.21741609
CPCM Dielectric	-0.0167603	Eh
Nuclear Repulsion	1718.57201629	Eh
Dispersion correction	-0.017803890	Eh

Report data

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