Terbufos_CONF174_water

Title:	Terbufos_CONF174_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391137
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_CONF174_water
S	2.976533	0.333129	0.551732
S	0.030692	0.749764	1.025558
S	-1.095373	-0.366216	-2.001810
P	-1.558579	0.383747	-0.287792
O	-2.534944	-0.452670	0.667909
O	-2.397111	1.726700	-0.467405
C	3.031207	-1.381805	-0.130004
C	4.272944	-1.987197	0.517122
C	1.796712	-2.182514	0.256567
C	3.196059	-1.343489	-1.642506
C	1.455158	1.024657	-0.099713
C	-2.217454	-1.772585	1.157471
C	-2.762058	2.584353	0.639064
C	-2.732685	-2.850582	0.237305
C	-2.048964	3.905690	0.520186
H	4.409547	-3.006529	0.151114
H	5.175868	-1.425504	0.271573
H	4.182177	-2.033440	1.603234
H	1.922378	-3.216283	-0.075182
H	0.893289	-1.799820	-0.218832
H	1.640420	-2.191286	1.335039
H	2.345260	-0.873943	-2.138316
H	4.099112	-0.806845	-1.933368
H	3.268951	-2.362630	-2.029833
H	1.597845	2.098150	-0.207017
H	1.215136	0.617822	-1.082560
H	-1.140124	-1.869803	1.311129
H	-2.693800	-1.833888	2.134644
H	-3.842654	2.710533	0.581296
H	-2.540569	2.108771	1.596413
H	-2.575449	-3.820091	0.710839
H	-3.800731	-2.740557	0.050198
H	-2.207801	-2.853823	-0.716656
H	-0.968758	3.785166	0.605252
H	-2.272419	4.397304	-0.426722
H	-2.378100	4.564554	1.323975

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	1.846281
S1	C11	1.793648
S2	C11	1.836002
S2	P4	2.093953
S3	P4	1.927398
P4	O6	1.593399
P4	O5	1.601951
O5	C12	1.443138
O6	C13	1.446730
C7	C10	1.521942
C7	C9	1.521365
C7	C8	1.525511
C8	H17	1.091359
C8	H18	1.090879
C8	H16	1.091632
C9	H21	1.089773
C9	H20	1.090244
C9	H19	1.092945
C10	H23	1.089996
C10	H22	1.090945
C10	H24	1.092696
C11	H25	1.088238
C11	H26	1.090465
C12	H27	1.092567
C12	H28	1.088821
C12	C14	1.508060
C13	H30	1.091674
C13	H29	1.089471
C13	C15	1.506176
C14	H33	1.088832
C14	H32	1.089879
C14	H31	1.090369
C15	H34	1.090233
C15	H35	1.090069
C15	H36	1.090188

Solvation input


CPCM Dielectric	-0.01944132Eh
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	-2042.18559105	Eh
Nuclear Repulsion	1710.51570490	Eh
Electronic Energy	-3752.70129595	Eh
One Electron Energy	-6216.06178204	Eh
Two Electron Energy	2463.36048609	Eh
Potential Energy	-4079.14986350	Eh
Kinetic Energy	2036.96427245	Eh
Virial Ratio	2.00256328
Dispersion correction	-0.018517387	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.95503	-8.00830	-0.05328
y	-10.01855	9.73623	-0.28233
z	2.87539	-1.48605	1.38934
μ [Debye]			3.60613

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18559105	Eh
Final Single Point Energy	-2042.20410844
CPCM Dielectric	-0.01944132	Eh
Nuclear Repulsion	1710.5157049	Eh
Dispersion correction	-0.018517387	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License