Terbufos_CONF616_octanol

Title:	Terbufos_CONF616_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391227
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_CONF616_octanol
S	2.578631	-1.692199	-0.010823
S	0.025177	-0.474500	-1.054292
S	-2.804595	1.163906	-1.416788
P	-1.658939	0.317147	-0.121681
O	-2.258529	-0.875229	0.761503
O	-1.152149	1.207701	1.106193
C	3.490899	-0.120519	0.331860
C	4.946297	-0.571230	0.431818
C	3.332795	0.865033	-0.818263
C	3.046408	0.501527	1.646318
C	0.854698	-1.343429	0.338732
C	-2.913938	-1.994570	0.132511
C	-1.052467	2.642763	1.038832
C	-4.407415	-1.898246	0.315709
C	0.084324	3.122992	0.171008
H	5.586276	0.301120	0.580022
H	5.106299	-1.249439	1.270996
H	5.283286	-1.070476	-0.478997
H	2.300267	1.189108	-0.940081
H	3.662469	0.432033	-1.763318
H	3.938578	1.755020	-0.627679
H	2.024169	0.880188	1.605716
H	3.117277	-0.204436	2.474838
H	3.688621	1.354457	1.878666
H	0.375299	-2.311449	0.478040
H	0.742040	-0.777627	1.261134
H	-2.653276	-2.052524	-0.927630
H	-2.515310	-2.887087	0.614350
H	-2.004015	3.054239	0.696985
H	-0.906643	2.954291	2.072220
H	-4.677219	-1.851837	1.371192
H	-4.815981	-1.022524	-0.188178
H	-4.880376	-2.783712	-0.110695
H	1.042728	2.718613	0.496457
H	-0.064282	2.872275	-0.879321
H	0.140950	4.210154	0.243535

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	1.849282
S1	C11	1.793258
S2	P4	2.081517
S2	C11	1.839472
S3	P4	1.925313
P4	O6	1.599249
P4	O5	1.600401
O5	C12	1.441567
O6	C13	1.440096
C7	C8	1.526865
C7	C9	1.522857
C7	C10	1.520629
C8	H16	1.092031
C8	H17	1.090774
C8	H18	1.091967
C9	H20	1.090552
C9	H19	1.089026
C9	H21	1.093331
C10	H24	1.092663
C10	H22	1.090874
C10	H23	1.090803
C11	H25	1.089171
C11	H26	1.087956
C12	H28	1.089798
C12	C14	1.507751
C12	H27	1.093253
C13	H29	1.091611
C13	H30	1.089130
C13	C15	1.508652
C14	H31	1.090409
C14	H32	1.089824
C14	H33	1.090671
C15	H36	1.091049
C15	H35	1.090015
C15	H34	1.089944

Solvation input


CPCM Dielectric	-0.01778863Eh
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	-2042.19944255	Eh
Nuclear Repulsion	1703.91520843	Eh
Electronic Energy	-3746.11465097	Eh
One Electron Energy	-6202.51623100	Eh
Two Electron Energy	2456.40158002	Eh
Potential Energy	-4079.15264469	Eh
Kinetic Energy	2036.95320214	Eh
Virial Ratio	2.00257553
Dispersion correction	-0.018924269	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.62588	-14.62047	1.00541
y	4.72444	-4.65495	0.06949
z	8.84716	-7.39202	1.45514
μ [Debye]			4.49914

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19944255	Eh
Final Single Point Energy	-2042.21836681
CPCM Dielectric	-0.01778863	Eh
Nuclear Repulsion	1703.91520843	Eh
Dispersion correction	-0.018924269	Eh

Report data

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