Terbufos_CONF645_octanol

Title:	Terbufos_CONF645_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391212
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_CONF645_octanol
S	2.252396	0.147505	-0.746648
S	-0.485489	-0.661608	-1.725735
S	-3.370144	0.609930	-0.884971
P	-1.625184	0.186797	-0.196912
O	-1.525706	-0.786154	1.064089
O	-0.781987	1.384782	0.435323
C	3.088840	-0.220062	0.857829
C	2.117029	-0.082232	2.021802
C	3.717513	-1.606890	0.830926
C	4.174604	0.846750	0.958188
C	1.046556	-1.193486	-0.893175
C	-2.479122	-1.833642	1.322862
C	-0.517403	2.571042	-0.333646
C	-2.383716	-2.983152	0.350069
C	0.474108	3.415593	0.421674
H	2.640641	-0.272783	2.962197
H	1.692337	0.919952	2.072716
H	1.294477	-0.796341	1.967724
H	2.970081	-2.397350	0.743950
H	4.265566	-1.783902	1.760180
H	4.419947	-1.712146	0.003365
H	4.894962	0.773975	0.141666
H	3.755422	1.854851	0.954454
H	4.722379	0.721942	1.894759
H	1.430120	-1.997829	-1.521482
H	0.808832	-1.625567	0.077412
H	-2.248078	-2.164685	2.334341
H	-3.485387	-1.410146	1.330734
H	-0.120786	2.297912	-1.314732
H	-1.455387	3.109790	-0.486573
H	-2.701194	-2.702017	-0.653864
H	-1.372090	-3.387147	0.296957
H	-3.043364	-3.781986	0.691802
H	0.653400	4.336620	-0.134073
H	0.101136	3.689130	1.409255
H	1.427988	2.900357	0.534809

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	1.846372
S1	C11	1.809358
S2	P4	2.087102
S2	C11	1.822968
S3	P4	1.922850
P4	O6	1.595578
P4	O5	1.595824
O5	C12	1.439860
O6	C13	1.438239
C7	C10	1.525465
C7	C8	1.522579
C7	C9	1.522907
C8	H17	1.089646
C8	H16	1.093079
C8	H18	1.090627
C9	H20	1.093256
C9	H19	1.091351
C9	H21	1.090573
C10	H24	1.092154
C10	H23	1.091785
C10	H22	1.091293
C11	H26	1.088690
C11	H25	1.090348
C12	H27	1.089064
C12	H28	1.091778
C12	C14	1.508907
C13	H29	1.092902
C13	H30	1.092451
C13	C15	1.505612
C14	H33	1.090895
C14	H32	1.090605
C14	H31	1.089821
C15	H34	1.090546
C15	H35	1.090526
C15	H36	1.090025

Solvation input


CPCM Dielectric	-0.01828035Eh
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	-2042.19974287	Eh
Nuclear Repulsion	1738.58491200	Eh
Electronic Energy	-3780.78465487	Eh
One Electron Energy	-6272.10873627	Eh
Two Electron Energy	2491.32408139	Eh
Potential Energy	-4079.15830338	Eh
Kinetic Energy	2036.95856051	Eh
Virial Ratio	2.00257304
Dispersion correction	-0.019887827	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.28597	-19.59509	1.69088
y	-3.50216	2.38684	-1.11532
z	14.95360	-13.58745	1.36615
μ [Debye]			6.21019

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19974287	Eh
Final Single Point Energy	-2042.2196307
CPCM Dielectric	-0.01828035	Eh
Nuclear Repulsion	1738.584912	Eh
Dispersion correction	-0.019887827	Eh

Report data

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