Terbufos_CONF431_water

Title:	Terbufos_CONF431_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390957
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_CONF431_water
S	1.767943	-0.772619	1.355704
S	0.798804	0.938432	-1.065363
S	-2.278551	0.875874	-2.241458
P	-1.228127	0.927065	-0.629513
O	-1.467045	-0.263511	0.416691
O	-1.398244	2.198807	0.322028
C	3.091403	-1.630688	0.392429
C	3.599779	-2.706919	1.347927
C	2.505076	-2.283228	-0.853209
C	4.221822	-0.682125	0.026887
C	1.579184	0.839939	0.596875
C	-1.462629	-1.633789	-0.026823
C	-2.670060	2.854235	0.522712
C	-1.698660	-2.516988	1.168847
C	-3.635857	2.030967	1.337976
H	4.069444	-2.275086	2.232115
H	2.797929	-3.371081	1.676481
H	4.343700	-3.321400	0.837110
H	1.717522	-2.992254	-0.596141
H	3.287086	-2.829646	-1.386550
H	2.086393	-1.548212	-1.539439
H	3.921724	0.056654	-0.717364
H	4.610010	-0.154599	0.898986
H	5.042535	-1.255491	-0.409697
H	1.006503	1.446542	1.297310
H	2.541009	1.338241	0.480429
H	-2.245352	-1.769076	-0.776123
H	-0.500190	-1.861268	-0.490580
H	-2.419836	3.780242	1.037049
H	-3.095321	3.112623	-0.448806
H	-0.906858	-2.403859	1.908802
H	-2.657698	-2.305052	1.641919
H	-1.710023	-3.557385	0.844108
H	-3.971021	1.140509	0.806352
H	-3.202771	1.729749	2.291571
H	-4.517339	2.637301	1.548447

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	1.792148
S1	C7	1.848169
S2	C11	1.838948
S2	P4	2.073293
S3	P4	1.924676
P4	O6	1.597403
P4	O5	1.602840
O5	C12	1.440273
O6	C13	1.444775
C7	C9	1.523549
C7	C8	1.526334
C7	C10	1.520276
C8	H18	1.091760
C8	H16	1.090346
C8	H17	1.091798
C9	H21	1.089245
C9	H19	1.090433
C9	H20	1.092962
C10	H24	1.092211
C10	H22	1.090762
C10	H23	1.090656
C11	H25	1.089284
C11	H26	1.089482
C12	H28	1.092294
C12	H27	1.091975
C12	C14	1.505117
C13	H29	1.088413
C13	H30	1.091540
C13	C15	1.508373
C14	H31	1.089625
C14	H32	1.090169
C14	H33	1.089959
C15	H35	1.089789
C15	H36	1.090390
C15	H34	1.089897

Solvation input


CPCM Dielectric	-0.01944177Eh
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	-2042.18810305	Eh
Nuclear Repulsion	1719.72518617	Eh
Electronic Energy	-3761.91328922	Eh
One Electron Energy	-6234.70088409	Eh
Two Electron Energy	2472.78759487	Eh
Potential Energy	-4079.16042921	Eh
Kinetic Energy	2036.97232616	Eh
Virial Ratio	2.00256055
Dispersion correction	-0.018693541	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.47979	-9.42899	1.05080
y	-14.97588	14.46378	-0.51211
z	11.38909	-10.01617	1.37291
μ [Debye]			4.58322

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18810305	Eh
Final Single Point Energy	-2042.20679659
CPCM Dielectric	-0.01944177	Eh
Nuclear Repulsion	1719.72518617	Eh
Dispersion correction	-0.018693541	Eh

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