Terbufos_CONF300_water

Title:	Terbufos_CONF300_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391038
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_CONF300_water
S	1.997244	-0.170775	1.215726
S	0.006534	-0.701347	-1.084003
S	-2.741457	0.943411	-1.697720
P	-1.626440	0.288282	-0.270577
O	-2.303761	-0.680604	0.807697
O	-1.046507	1.335906	0.789479
C	3.600919	-0.473175	0.356409
C	4.153165	-1.838431	0.741797
C	3.453554	-0.358734	-1.153568
C	4.515931	0.630308	0.878592
C	0.870059	-1.313667	0.416714
C	-3.355197	-1.602952	0.456550
C	-0.329896	2.506721	0.342390
C	-2.872960	-2.776343	-0.361531
C	-1.226589	3.719145	0.370690
H	4.307813	-1.916943	1.817633
H	3.493499	-2.651123	0.434328
H	5.114863	-2.002789	0.250061
H	3.004630	0.589783	-1.446999
H	2.853072	-1.167332	-1.572655
H	4.440230	-0.423985	-1.618602
H	4.614346	0.598291	1.965103
H	5.513799	0.504814	0.454230
H	4.155085	1.620371	0.596985
H	1.389389	-2.218860	0.101928
H	0.126886	-1.627059	1.147865
H	-3.752575	-1.937790	1.412829
H	-4.146554	-1.062659	-0.066111
H	0.510492	2.615950	1.024913
H	0.085185	2.346058	-0.655752
H	-2.041839	-3.291247	0.120337
H	-3.692900	-3.487718	-0.462182
H	-2.566202	-2.483574	-1.364934
H	-2.042185	3.631189	-0.346188
H	-1.649008	3.878253	1.362831
H	-0.642996	4.602670	0.111089

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	1.793089
S1	C7	1.844355
S2	P4	2.075483
S2	C11	1.836508
S3	P4	1.925927
P4	O6	1.599236
P4	O5	1.600056
O5	C12	1.442064
O6	C13	1.443685
C7	C8	1.522309
C7	C10	1.525646
C7	C9	1.521461
C8	H16	1.089726
C8	H17	1.090947
C8	H18	1.092557
C9	H21	1.092723
C9	H19	1.089642
C9	H20	1.090891
C10	H22	1.091429
C10	H24	1.090751
C10	H23	1.091592
C11	H26	1.088624
C11	H25	1.090031
C12	H28	1.091484
C12	H27	1.088345
C12	C14	1.509522
C13	C15	1.508254
C13	H30	1.092883
C13	H29	1.088127
C14	H33	1.089326
C14	H32	1.090177
C14	H31	1.089993
C15	H35	1.089999
C15	H36	1.090225
C15	H34	1.089425

Solvation input


CPCM Dielectric	-0.02104474Eh
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	-2042.18835574	Eh
Nuclear Repulsion	1711.46860708	Eh
Electronic Energy	-3753.65696282	Eh
One Electron Energy	-6218.17393791	Eh
Two Electron Energy	2464.51697508	Eh
Potential Energy	-4079.16274126	Eh
Kinetic Energy	2036.97438552	Eh
Virial Ratio	2.00255966
Dispersion correction	-0.018016742	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.48953	-17.82221	1.66732
y	-3.87288	2.65955	-1.21332
z	3.70973	-3.11430	0.59542
μ [Debye]			5.45549

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18835574	Eh
Final Single Point Energy	-2042.20637248
CPCM Dielectric	-0.02104474	Eh
Nuclear Repulsion	1711.46860708	Eh
Dispersion correction	-0.018016742	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License