Terbufos_CONF629_octanol

Title:	Terbufos_CONF629_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391219
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_CONF629_octanol
S	2.125645	-1.352756	-0.599758
S	-0.232382	0.061603	-1.815206
S	-3.312563	0.356257	-0.779657
P	-1.482739	0.452360	-0.194403
O	-1.031677	-0.467808	1.023923
O	-0.966041	1.835262	0.422954
C	3.227912	-0.896732	0.808168
C	2.405686	-0.420871	1.998091
C	3.943335	-2.198824	1.156769
C	4.238555	0.158853	0.381679
C	1.441831	0.243248	-1.110926
C	-1.684441	-1.705382	1.364231
C	-1.186389	3.074928	-0.279709
C	-1.414620	-2.813849	0.377649
C	-2.286217	3.864892	0.383388
H	1.707928	-1.189029	2.331573
H	3.069962	-0.186754	2.834044
H	1.836053	0.484304	1.781529
H	4.553714	-2.561924	0.328460
H	3.241106	-2.987128	1.434687
H	4.605224	-2.033906	2.009695
H	3.763312	1.106313	0.122097
H	4.930492	0.361735	1.203229
H	4.825370	-0.171312	-0.476220
H	1.421199	0.952703	-0.284890
H	2.037426	0.687573	-1.907555
H	-1.288444	-1.958132	2.346744
H	-2.756256	-1.527394	1.472196
H	-0.238656	3.611738	-0.247019
H	-1.420276	2.889550	-1.331195
H	-1.839931	-3.739348	0.768409
H	-1.878126	-2.622071	-0.590474
H	-0.346015	-2.964865	0.228627
H	-2.397489	4.823310	-0.125289
H	-3.241094	3.342580	0.328042
H	-2.058220	4.067157	1.430282

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	1.845320
S1	C11	1.810006
S2	C11	1.825375
S2	P4	2.084007
S3	P4	1.923542
P4	O6	1.600164
P4	O5	1.592006
O5	C12	1.439965
O6	C13	1.441895
C7	C9	1.526039
C7	C8	1.522635
C7	C10	1.522351
C8	H17	1.093111
C8	H16	1.090020
C8	H18	1.091202
C9	H20	1.091690
C9	H19	1.091100
C9	H21	1.092144
C10	H22	1.091292
C10	H23	1.093107
C10	H24	1.090574
C11	H26	1.089392
C11	H25	1.089076
C12	H27	1.089049
C12	H28	1.091844
C12	C14	1.508259
C13	H29	1.089693
C13	H30	1.093019
C13	C15	1.507767
C14	H31	1.090931
C14	H33	1.089463
C14	H32	1.090357
C15	H35	1.089800
C15	H36	1.090358
C15	H34	1.090733

Solvation input


CPCM Dielectric	-0.01796363Eh
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	-2042.19862248	Eh
Nuclear Repulsion	1720.21631245	Eh
Electronic Energy	-3762.41493493	Eh
One Electron Energy	-6235.48842316	Eh
Two Electron Energy	2473.07348823	Eh
Potential Energy	-4079.15193495	Eh
Kinetic Energy	2036.95331247	Eh
Virial Ratio	2.00257508
Dispersion correction	-0.018895887	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.74368	-16.84456	1.89912
y	0.13623	0.64188	0.77811
z	13.78404	-12.67606	1.10799
μ [Debye]			5.92831

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19862248	Eh
Final Single Point Energy	-2042.21751836
CPCM Dielectric	-0.01796363	Eh
Nuclear Repulsion	1720.21631245	Eh
Dispersion correction	-0.018895887	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License