Terbufos_CONF342_water

Title:	Terbufos_CONF342_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391008
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_CONF342_water
S	1.758620	-1.314303	-0.827152
S	0.899980	1.593519	-0.163073
S	-1.543722	0.096380	-2.020920
P	-0.998896	0.752245	-0.290649
O	-1.094692	-0.302511	0.911298
O	-1.776782	2.031251	0.279788
C	3.077278	-1.552512	0.440270
C	2.864109	-0.655693	1.650204
C	2.925619	-3.017548	0.840294
C	4.449783	-1.317604	-0.173654
C	1.816785	0.432210	-1.240367
C	-1.515190	-1.670778	0.770016
C	-3.205549	1.974734	0.491598
C	-2.998656	-1.808922	1.004886
C	-3.719593	3.384490	0.621842
H	3.010102	0.397165	1.410050
H	1.863918	-0.771713	2.067827
H	3.588642	-0.916662	2.425576
H	1.954680	-3.213499	1.298171
H	3.695804	-3.275382	1.569639
H	3.043466	-3.687465	-0.013187
H	4.584009	-0.285424	-0.500398
H	5.225203	-1.522732	0.568277
H	4.621604	-1.971127	-1.028809
H	2.839585	0.809584	-1.257009
H	1.419682	0.528566	-2.249820
H	-1.235347	-2.047361	-0.214002
H	-0.943369	-2.226685	1.512275
H	-3.681865	1.468344	-0.351056
H	-3.408002	1.398339	1.395971
H	-3.272553	-2.863466	0.958471
H	-3.287246	-1.432260	1.986373
H	-3.574951	-1.281422	0.244172
H	-3.541417	3.960346	-0.286101
H	-4.795270	3.354767	0.794462
H	-3.261491	3.904149	1.463344

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	1.795672
S1	C7	1.844441
S2	C11	1.830227
S2	P4	2.080805
S3	P4	1.928946
P4	O6	1.601987
P4	O5	1.601987
O5	C12	1.438379
O6	C13	1.445487
C7	C10	1.521793
C7	C9	1.526221
C7	C8	1.521074
C8	H16	1.089724
C8	H18	1.092820
C8	H17	1.090070
C9	H20	1.091608
C9	H19	1.091224
C9	H21	1.091378
C10	H23	1.092619
C10	H24	1.089910
C10	H22	1.090951
C11	H25	1.090325
C11	H26	1.089023
C12	H27	1.090146
C12	C14	1.508283
C12	H28	1.089477
C13	C15	1.506193
C13	H29	1.092416
C13	H30	1.091379
C14	H32	1.090172
C14	H31	1.090521
C14	H33	1.090439
C15	H35	1.089845
C15	H36	1.089967
C15	H34	1.089824

Solvation input


CPCM Dielectric	-0.02045280Eh
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	-2042.18694736	Eh
Nuclear Repulsion	1725.27626077	Eh
Electronic Energy	-3767.46320813	Eh
One Electron Energy	-6246.23930185	Eh
Two Electron Energy	2478.77609372	Eh
Potential Energy	-4079.16464369	Eh
Kinetic Energy	2036.97769634	Eh
Virial Ratio	2.00255734
Dispersion correction	-0.018199200	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.83536	-4.46694	0.36843
y	-9.89078	9.28818	-0.60260
z	12.83939	-11.35086	1.48853
μ [Debye]			4.18786

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18694736	Eh
Final Single Point Energy	-2042.20514656
CPCM Dielectric	-0.0204528	Eh
Nuclear Repulsion	1725.27626077	Eh
Dispersion correction	-0.018199200	Eh

Report data

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