Terbufos_CONF163_octanol

Title:	Terbufos_CONF163_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391509
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_CONF163_octanol
S	2.124077	0.404475	-0.770773
S	-0.199669	-1.622625	-0.314032
S	-1.530208	0.952458	-2.112460
P	-1.390379	0.090500	-0.397522
O	-2.798399	-0.471941	0.108896
O	-0.837850	0.984065	0.810867
C	3.279947	-0.168021	0.545077
C	2.539227	-0.852959	1.684174
C	4.340986	-1.088836	-0.042278
C	3.923241	1.123045	1.044889
C	1.243570	-1.065711	-1.297057
C	-3.018672	-1.063142	1.409807
C	-0.698831	2.414027	0.749635
C	-3.306382	-2.537068	1.278714
C	-2.007359	3.119851	1.001508
H	2.110197	-1.808146	1.382820
H	3.238129	-1.054102	2.500280
H	1.734280	-0.230472	2.074929
H	3.912522	-2.003388	-0.455597
H	5.044293	-1.390075	0.738616
H	4.908058	-0.594484	-0.832107
H	3.186413	1.799163	1.481827
H	4.657442	0.887983	1.818263
H	4.444355	1.656678	0.247958
H	0.896369	-0.872482	-2.311445
H	1.900024	-1.935465	-1.344252
H	-2.168373	-0.887111	2.071687
H	-3.874141	-0.538610	1.835197
H	0.032550	2.657554	1.519705
H	-0.275415	2.700498	-0.214215
H	-4.147811	-2.722896	0.611184
H	-2.444262	-3.094688	0.912074
H	-3.564707	-2.936871	2.260156
H	-1.834030	4.196823	1.027325
H	-2.733542	2.920445	0.212525
H	-2.443307	2.829623	1.957975

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	1.842620
S1	C11	1.792684
S2	P4	2.087955
S2	C11	1.832875
S3	P4	1.924457
P4	O6	1.601234
P4	O5	1.598537
O5	C12	1.445824
O6	C13	1.438008
C7	C8	1.521627
C7	C10	1.526594
C7	C9	1.522725
C8	H18	1.090009
C8	H17	1.093138
C8	H16	1.089616
C9	H20	1.093243
C9	H19	1.091247
C9	H21	1.090772
C10	H22	1.091314
C10	H23	1.091976
C10	H24	1.091523
C11	H26	1.090702
C11	H25	1.089435
C12	C14	1.507455
C12	H27	1.091824
C12	H28	1.089916
C13	H29	1.089601
C13	H30	1.091033
C13	C15	1.507937
C14	H33	1.090781
C14	H32	1.090237
C14	H31	1.090014
C15	H34	1.091136
C15	H36	1.090464
C15	H35	1.090687

Solvation input


CPCM Dielectric	-0.01888114Eh
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	-2042.19640099	Eh
Nuclear Repulsion	1734.64462611	Eh
Electronic Energy	-3776.84102710	Eh
One Electron Energy	-6264.77171144	Eh
Two Electron Energy	2487.93068434	Eh
Potential Energy	-4079.15399862	Eh
Kinetic Energy	2036.95759763	Eh
Virial Ratio	2.00257188
Dispersion correction	-0.018278684	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.99837	-11.95028	1.04810
y	-0.50049	-0.07866	-0.57914
z	17.25844	-14.98566	2.27277
μ [Debye]			6.52971

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19640099	Eh
Final Single Point Energy	-2042.21467967
CPCM Dielectric	-0.01888114	Eh
Nuclear Repulsion	1734.64462611	Eh
Dispersion correction	-0.018278684	Eh

Report data

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