Terbufos_CONF584_water

Title:	Terbufos_CONF584_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390875
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_CONF584_water
S	3.121056	0.397112	0.062970
S	0.394083	0.036154	-1.104455
S	-2.833103	-0.074820	-1.845671
P	-1.543544	0.534933	-0.553649
O	-1.747965	0.024113	0.955127
O	-1.433877	2.112371	-0.319882
C	3.508506	-1.302910	0.669429
C	2.834699	-2.366142	-0.184858
C	5.025426	-1.386973	0.516756
C	3.120879	-1.458235	2.131854
C	1.361980	0.608215	0.347953
C	-2.288708	-1.275043	1.262517
C	-2.596105	2.969516	-0.327874
C	-1.338069	-2.402998	0.943473
C	-3.473178	2.791733	0.887258
H	3.157341	-3.356532	0.145919
H	1.747977	-2.331375	-0.100193
H	3.097925	-2.261434	-1.237651
H	5.536413	-0.636508	1.121985
H	5.337067	-1.260261	-0.521443
H	5.368835	-2.369119	0.846601
H	2.040957	-1.413295	2.280758
H	3.449839	-2.434855	2.494070
H	3.584932	-0.693708	2.755198
H	1.035532	0.087923	1.245695
H	1.191627	1.674357	0.487013
H	-2.501952	-1.238673	2.329346
H	-3.236463	-1.402835	0.735699
H	-2.190279	3.978500	-0.368868
H	-3.160216	2.796826	-1.246621
H	-1.762918	-3.333505	1.321290
H	-1.185680	-2.522444	-0.128977
H	-0.367915	-2.259505	1.420930
H	-4.239115	3.567822	0.877812
H	-3.984164	1.828948	0.893284
H	-2.906008	2.895692	1.811929

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	1.846073
S1	C11	1.794472
S2	C11	1.836727
S2	P4	2.075227
S3	P4	1.924599
P4	O6	1.598432
P4	O5	1.605967
O5	C12	1.440381
O6	C13	1.444138
C7	C9	1.526899
C7	C8	1.521277
C7	C10	1.520877
C8	H18	1.090241
C8	H17	1.090569
C8	H16	1.092879
C9	H20	1.091345
C9	H19	1.091150
C9	H21	1.091484
C10	H23	1.092338
C10	H22	1.091065
C10	H24	1.090140
C11	H26	1.088585
C11	H25	1.087756
C12	H27	1.088540
C12	C14	1.509234
C12	H28	1.091837
C13	H29	1.088312
C13	H30	1.091851
C13	C15	1.509109
C14	H32	1.089788
C14	H31	1.090452
C14	H33	1.090759
C15	H34	1.090442
C15	H36	1.089727
C15	H35	1.089999

Solvation input


CPCM Dielectric	-0.02141897Eh
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	-2042.18789580	Eh
Nuclear Repulsion	1691.23510548	Eh
Electronic Energy	-3733.42300128	Eh
One Electron Energy	-6177.38827718	Eh
Two Electron Energy	2443.96527590	Eh
Potential Energy	-4079.16047721	Eh
Kinetic Energy	2036.97258141	Eh
Virial Ratio	2.00256033
Dispersion correction	-0.018303282	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.24041	-9.98574	0.25467
y	-10.84147	10.36882	-0.47264
z	17.15968	-14.73370	2.42598
μ [Debye]			6.31556

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.1878958	Eh
Final Single Point Energy	-2042.20619908
CPCM Dielectric	-0.02141897	Eh
Nuclear Repulsion	1691.23510548	Eh
Dispersion correction	-0.018303282	Eh

Report data

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