Terbufos_CONF350_octanol

Title:	Terbufos_CONF350_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391370
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_CONF350_octanol
S	1.822207	-1.346788	0.953865
S	0.000301	0.975579	1.509288
S	-0.333984	1.697755	-1.808265
P	-1.107776	0.850355	-0.264191
O	-1.451424	-0.673714	-0.555207
O	-2.501947	1.424868	0.274100
C	2.862474	-1.703013	-0.526999
C	4.175109	-0.936183	-0.452390
C	3.119714	-3.204353	-0.441104
C	2.107062	-1.377239	-1.806593
C	1.645893	0.454884	0.936392
C	-2.095220	-1.551746	0.392051
C	-2.718877	2.835463	0.485762
C	-1.704645	-2.968713	0.065638
C	-4.158103	3.156103	0.180277
H	4.728651	-1.175742	0.456696
H	4.804753	-1.194258	-1.308030
H	4.022752	0.144268	-0.479490
H	3.661380	-3.474920	0.466588
H	3.724138	-3.519032	-1.294612
H	2.191191	-3.777838	-0.468568
H	1.869547	-0.316887	-1.893889
H	2.718905	-1.642121	-2.673063
H	1.172678	-1.935305	-1.871930
H	2.347418	0.923302	1.626339
H	1.828129	0.873020	-0.054000
H	-1.793428	-1.296427	1.410496
H	-3.174033	-1.410715	0.311017
H	-2.476443	3.068394	1.524279
H	-2.050919	3.414865	-0.155897
H	-2.233280	-3.647497	0.735809
H	-1.973355	-3.235981	-0.956755
H	-0.634944	-3.123980	0.201913
H	-4.841403	2.594457	0.817699
H	-4.331560	4.217500	0.360371
H	-4.400442	2.949212	-0.862191

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	C11	1.810363
S1	C7	1.844454
S2	C11	1.818600
S2	P4	2.094933
S3	P4	1.923800
P4	O6	1.601104
P4	O5	1.589204
O5	C12	1.443160
O6	C13	1.442788
C7	C9	1.525638
C7	C10	1.521229
C7	C8	1.522040
C8	H17	1.093240
C8	H18	1.091477
C8	H16	1.090979
C9	H19	1.091106
C9	H21	1.091693
C9	H20	1.092166
C10	H23	1.093291
C10	H24	1.090312
C10	H22	1.090129
C11	H26	1.090378
C11	H25	1.089761
C12	H27	1.092473
C12	H28	1.091006
C12	C14	1.505619
C13	H29	1.091581
C13	H30	1.092520
C13	C15	1.505823
C14	H33	1.089467
C14	H32	1.090378
C14	H31	1.090565
C15	H35	1.090452
C15	H36	1.090079
C15	H34	1.090253

Solvation input


CPCM Dielectric	-0.01658729Eh
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	-2042.19962558	Eh
Nuclear Repulsion	1717.31744078	Eh
Electronic Energy	-3759.51706636	Eh
One Electron Energy	-6230.05543913	Eh
Two Electron Energy	2470.53837277	Eh
Potential Energy	-4079.15717915	Eh
Kinetic Energy	2036.95755357	Eh
Virial Ratio	2.00257348
Dispersion correction	-0.018511364	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.10622	-6.17167	-0.06545
y	-12.00387	11.74110	-0.26277
z	-3.00055	3.93007	0.92952
μ [Debye]			2.46088

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19962558	Eh
Final Single Point Energy	-2042.21813694
CPCM Dielectric	-0.01658729	Eh
Nuclear Repulsion	1717.31744078	Eh
Dispersion correction	-0.018511364	Eh

Report data

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