Terbufos_CONF631_water

Title:	Terbufos_CONF631_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390857
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_CONF631_water
S	2.682283	-1.680043	0.354834
S	0.219180	-0.720104	-1.092303
S	-2.644512	0.744151	-1.941229
P	-1.573311	0.112675	-0.469259
O	-2.162187	-1.066457	0.434615
O	-1.233156	1.206433	0.657974
C	3.533986	-0.051490	0.558614
C	3.476722	0.756951	-0.730452
C	2.953342	0.737126	1.721671
C	4.977347	-0.442123	0.863794
C	0.930128	-1.331548	0.492919
C	-3.420335	-0.902767	1.133114
C	-1.133924	2.615607	0.376185
C	-4.450282	-1.835799	0.554813
C	0.093317	2.976981	-0.422084
H	3.911570	0.206490	-1.564591
H	2.455721	1.025079	-0.997738
H	4.042478	1.683889	-0.607696
H	3.564687	1.626012	1.892250
H	2.946460	0.154111	2.642963
H	1.938579	1.085013	1.525865
H	5.058884	-0.989775	1.803097
H	5.410588	-1.054727	0.071320
H	5.584666	0.460966	0.948137
H	0.450103	-2.276445	0.740211
H	0.724204	-0.626270	1.295133
H	-3.218375	-1.130192	2.178550
H	-3.763749	0.131766	1.080674
H	-2.040968	2.942586	-0.134104
H	-1.109687	3.089881	1.355550
H	-5.376543	-1.742459	1.121584
H	-4.665804	-1.592601	-0.484706
H	-4.126583	-2.874374	0.612450
H	1.008552	2.652371	0.072034
H	0.069187	2.555326	-1.426461
H	0.135042	4.062036	-0.521417

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	1.849083
S1	C11	1.791805
S2	P4	2.072373
S2	C11	1.841803
S3	P4	1.926896
P4	O5	1.598160
P4	O6	1.607068
O5	C12	1.448320
O6	C13	1.440494
C7	C10	1.526113
C7	C8	1.522678
C7	C9	1.520449
C8	H16	1.089903
C8	H18	1.092869
C8	H17	1.088934
C9	H19	1.092226
C9	H21	1.090463
C9	H20	1.090290
C10	H22	1.090349
C10	H23	1.091328
C10	H24	1.091568
C11	H25	1.088305
C11	H26	1.087828
C12	H28	1.091303
C12	C14	1.505248
C12	H27	1.088782
C13	H29	1.090889
C13	H30	1.088430
C13	C15	1.507961
C14	H31	1.089909
C14	H33	1.089376
C14	H32	1.089126
C15	H36	1.090391
C15	H35	1.089563
C15	H34	1.089578

Solvation input


CPCM Dielectric	-0.02109867Eh
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	-2042.18767283	Eh
Nuclear Repulsion	1698.61652488	Eh
Electronic Energy	-3740.80419771	Eh
One Electron Energy	-6192.05279679	Eh
Two Electron Energy	2451.24859908	Eh
Potential Energy	-4079.16000533	Eh
Kinetic Energy	2036.97233249	Eh
Virial Ratio	2.00256034
Dispersion correction	-0.018747281	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.42077	-12.86223	0.55854
y	9.25135	-8.08431	1.16704
z	12.47826	-10.10593	2.37234
μ [Debye]			6.86848

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18767283	Eh
Final Single Point Energy	-2042.20642011
CPCM Dielectric	-0.02109867	Eh
Nuclear Repulsion	1698.61652488	Eh
Dispersion correction	-0.018747281	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License