Terbufos_CONF242_water

Title:	Terbufos_CONF242_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391086
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_CONF242_water
S	2.071478	0.422350	-0.972879
S	0.143546	-1.831145	-0.066969
S	-1.642393	0.505694	-1.813568
P	-1.224794	-0.262717	-0.093105
O	-2.375680	-1.075507	0.665319
O	-0.733188	0.785307	1.016436
C	3.424207	0.160924	0.251975
C	2.930506	-0.547827	1.504227
C	4.570877	-0.609227	-0.386345
C	3.867129	1.579443	0.598276
C	1.376165	-1.205590	-1.265470
C	-3.680638	-0.495119	0.889159
C	-0.540401	2.192444	0.781015
C	-4.688461	-1.081779	-0.066028
C	-1.811008	2.969472	1.018394
H	2.653004	-1.583330	1.309794
H	3.731287	-0.559924	2.247741
H	2.069870	-0.042485	1.942441
H	4.270604	-1.613411	-0.689841
H	5.387054	-0.719798	0.331788
H	4.961439	-0.091583	-1.262492
H	3.062247	2.148705	1.066441
H	4.699635	1.537207	1.303049
H	4.207297	2.127978	-0.281744
H	0.905671	-1.172030	-2.247161
H	2.149246	-1.974274	-1.302471
H	-3.934220	-0.727476	1.922607
H	-3.644638	0.592456	0.798028
H	0.240821	2.492833	1.478412
H	-0.163698	2.352777	-0.228924
H	-5.676175	-0.682499	0.165717
H	-4.454669	-0.825104	-1.098679
H	-4.737950	-2.166979	0.022564
H	-2.583002	2.702174	0.296363
H	-2.200749	2.809387	2.023711
H	-1.604702	4.034427	0.905643

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	1.843498
S1	C11	1.794229
S2	P4	2.081587
S2	C11	1.829501
S3	P4	1.929984
P4	O5	1.600117
P4	O6	1.603469
O5	C12	1.445638
O6	C13	1.439661
C7	C8	1.521251
C7	C10	1.525877
C7	C9	1.521656
C8	H18	1.089998
C8	H17	1.092799
C8	H16	1.089531
C9	H20	1.092742
C9	H19	1.091173
C9	H21	1.090013
C10	H22	1.091363
C10	H23	1.091584
C10	H24	1.091348
C11	H26	1.090825
C11	H25	1.089132
C12	H27	1.089178
C12	C14	1.507402
C12	H28	1.091980
C13	H29	1.089451
C13	H30	1.089765
C13	C15	1.508166
C14	H33	1.089934
C14	H32	1.089453
C14	H31	1.090279
C15	H36	1.090598
C15	H35	1.090040
C15	H34	1.090299

Solvation input


CPCM Dielectric	-0.02026092Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2042.18511571	Eh
Nuclear Repulsion	1736.09089950	Eh
Electronic Energy	-3778.27601521	Eh
One Electron Energy	-6267.88259655	Eh
Two Electron Energy	2489.60658134	Eh
Potential Energy	-4079.16722532	Eh
Kinetic Energy	2036.98210961	Eh
Virial Ratio	2.00255427
Dispersion correction	-0.018698376	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.43289	-8.74483	0.68806
y	8.19511	-7.76109	0.43402
z	9.57435	-8.24579	1.32856
μ [Debye]			3.95972

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18511571	Eh
Final Single Point Energy	-2042.20381409
CPCM Dielectric	-0.02026092	Eh
Nuclear Repulsion	1736.0908995	Eh
Dispersion correction	-0.018698376	Eh

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