Terbufos_CONF641_water

Title:	Terbufos_CONF641_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390853
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_CONF641_water
S	2.440368	0.392120	-0.506963
S	0.016700	-0.310692	-2.171569
S	-3.067824	0.519943	-1.458927
P	-1.409708	-0.074403	-0.681094
O	-1.404356	-1.490997	0.054833
O	-0.776307	0.856965	0.455811
C	3.066064	-0.402037	1.037055
C	1.923538	-0.717977	1.992616
C	3.861173	-1.657097	0.705893
C	3.980020	0.654516	1.649715
C	1.483439	-0.932150	-1.279650
C	-2.461866	-1.901113	0.952728
C	-0.583585	2.270165	0.236041
C	-2.451347	-1.155722	2.265196
C	-1.638570	3.069734	0.957724
H	1.209521	-1.426182	1.570413
H	2.325224	-1.172867	2.901249
H	1.381640	0.182470	2.280614
H	4.682719	-1.440738	0.022503
H	3.238713	-2.430864	0.253735
H	4.285246	-2.077235	1.621066
H	3.439868	1.575546	1.875700
H	4.394122	0.276684	2.586569
H	4.815397	0.899855	0.992482
H	2.065484	-1.439578	-2.048812
H	1.181997	-1.685254	-0.553907
H	-3.422236	-1.793057	0.444897
H	-2.283882	-2.962767	1.111259
H	0.413851	2.492961	0.610647
H	-0.585058	2.494857	-0.833282
H	-2.749993	-0.113300	2.156562
H	-3.166862	-1.631095	2.936876
H	-1.471494	-1.193067	2.742300
H	-2.634279	2.866283	0.564882
H	-1.633908	2.862299	2.027938
H	-1.434300	4.132511	0.823657

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	1.807332
S1	C7	1.845582
S2	P4	2.076533
S2	C11	1.825665
S3	P4	1.925518
P4	O6	1.600374
P4	O5	1.596357
O5	C12	1.446630
O6	C13	1.443113
C7	C10	1.525442
C7	C8	1.522590
C7	C9	1.522183
C8	H18	1.089679
C8	H17	1.092653
C8	H16	1.090702
C9	H21	1.092655
C9	H20	1.091155
C9	H19	1.090308
C10	H22	1.091389
C10	H24	1.090872
C10	H23	1.091757
C11	H25	1.089894
C11	H26	1.088456
C12	H28	1.088081
C12	H27	1.091732
C12	C14	1.509401
C13	H29	1.088506
C13	H30	1.092676
C13	C15	1.507690
C14	H33	1.090475
C14	H31	1.089786
C14	H32	1.090456
C15	H34	1.089566
C15	H35	1.090142
C15	H36	1.090502

Solvation input


CPCM Dielectric	-0.02049583Eh
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	-2042.18651395	Eh
Nuclear Repulsion	1738.02513573	Eh
Electronic Energy	-3780.21164968	Eh
One Electron Energy	-6271.17493782	Eh
Two Electron Energy	2490.96328814	Eh
Potential Energy	-4079.14663524	Eh
Kinetic Energy	2036.96012129	Eh
Virial Ratio	2.00256578
Dispersion correction	-0.019753959	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.28137	-12.81284	1.46853
y	-1.18285	0.31598	-0.86687
z	24.56877	-22.38133	2.18744
μ [Debye]			7.04997

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18651395	Eh
Final Single Point Energy	-2042.20626791
CPCM Dielectric	-0.02049583	Eh
Nuclear Repulsion	1738.02513573	Eh
Dispersion correction	-0.019753959	Eh

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