Terbufos_CONF430_water

Title:	Terbufos_CONF430_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390958
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_CONF430_water
S	1.770177	-0.766162	1.356211
S	0.796831	0.933524	-1.070984
S	-2.284291	0.867687	-2.239184
P	-1.229093	0.924008	-0.630488
O	-1.465722	-0.263208	0.420064
O	-1.396527	2.198536	0.317790
C	3.090117	-1.631086	0.394250
C	3.599447	-2.702833	1.354267
C	2.499903	-2.289540	-0.846410
C	4.220875	-0.685998	0.020873
C	1.581858	0.842621	0.589432
C	-1.462383	-1.634754	-0.019536
C	-2.667396	2.855972	0.518163
C	-1.697917	-2.514570	1.178708
C	-3.633266	2.036027	1.336675
H	2.797520	-3.364127	1.688384
H	4.341269	-3.321065	0.844931
H	4.071881	-2.266869	2.234948
H	2.080202	-1.557758	-1.535481
H	1.712297	-2.996369	-0.583502
H	3.279947	-2.839654	-1.378841
H	3.919985	0.049116	-0.726685
H	4.611830	-0.154238	0.889157
H	5.039808	-1.262810	-0.414525
H	1.012093	1.453893	1.288179
H	2.544149	1.338721	0.467510
H	-2.245780	-1.771814	-0.767811
H	-0.500456	-1.863976	-0.483468
H	-2.415579	3.783109	1.029682
H	-3.093443	3.112192	-0.453585
H	-0.905547	-2.399807	1.917804
H	-2.656538	-2.300951	1.651866
H	-1.709984	-3.555825	0.856757
H	-4.514109	2.643713	1.545937
H	-3.969542	1.144245	0.807980
H	-3.199723	1.737354	2.290856

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	C11	1.792093
S1	C7	1.848162
S2	C11	1.838889
S2	P4	2.073281
S3	P4	1.924712
P4	O6	1.597400
P4	O5	1.602852
O5	C12	1.440277
O6	C13	1.444811
C7	C9	1.523533
C7	C8	1.526333
C7	C10	1.520268
C8	H17	1.091757
C8	H18	1.090347
C8	H16	1.091802
C9	H19	1.089253
C9	H20	1.090436
C9	H21	1.092967
C10	H24	1.092216
C10	H22	1.090766
C10	H23	1.090657
C11	H25	1.089281
C11	H26	1.089488
C12	H28	1.092282
C12	H27	1.091976
C12	C14	1.505105
C13	H29	1.088415
C13	H30	1.091540
C13	C15	1.508369
C14	H31	1.089625
C14	H32	1.090168
C14	H33	1.089959
C15	H36	1.089783
C15	H34	1.090393
C15	H35	1.089897

Solvation input


CPCM Dielectric	-0.01944455Eh
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	-2042.18809850	Eh
Nuclear Repulsion	1719.78009606	Eh
Electronic Energy	-3761.96819456	Eh
One Electron Energy	-6234.81142755	Eh
Two Electron Energy	2472.84323299	Eh
Potential Energy	-4079.16055894	Eh
Kinetic Energy	2036.97246044	Eh
Virial Ratio	2.00256049
Dispersion correction	-0.018695008	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.49261	-9.43738	1.05523
y	-14.94807	14.44044	-0.50763
z	11.41858	-10.04856	1.37002
μ [Debye]			4.58099

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.1880985	Eh
Final Single Point Energy	-2042.20679351
CPCM Dielectric	-0.01944455	Eh
Nuclear Repulsion	1719.78009606	Eh
Dispersion correction	-0.018695008	Eh

Report data

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