Terbufos_CONF273_water

Title:	Terbufos_CONF273_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391059
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_CONF273_water
S	1.863381	-1.277399	0.950368
S	-0.064843	0.898373	1.595303
S	-0.306753	1.558955	-1.735789
P	-1.093702	0.679213	-0.217605
O	-1.325126	-0.865994	-0.506405
O	-2.538007	1.168965	0.269723
C	3.205036	-1.440231	-0.305518
C	2.693230	-1.045046	-1.683000
C	4.416809	-0.606542	0.085702
C	3.555515	-2.924579	-0.283432
C	1.630502	0.513015	1.073023
C	-1.860958	-1.806210	0.450985
C	-2.875743	2.571628	0.355850
C	-3.287241	-2.154635	0.108541
C	-3.756507	2.969718	-0.799567
H	2.397355	0.003471	-1.729108
H	3.480483	-1.194358	-2.426080
H	1.833653	-1.647888	-1.976185
H	4.781496	-0.870260	1.078776
H	4.198979	0.462381	0.075222
H	5.226820	-0.778113	-0.627229
H	3.936534	-3.236384	0.689846
H	2.694991	-3.548766	-0.530813
H	4.331080	-3.125041	-1.025197
H	2.273585	0.951891	1.835265
H	1.834710	1.015740	0.126741
H	-1.216845	-2.682133	0.393468
H	-1.782266	-1.409930	1.465081
H	-3.389047	2.696255	1.308015
H	-1.970665	3.182080	0.385171
H	-3.949767	-1.294465	0.197896
H	-3.369310	-2.555735	-0.901580
H	-3.640118	-2.920802	0.799436
H	-4.663336	2.366410	-0.836438
H	-4.053451	4.011808	-0.680026
H	-3.234191	2.874946	-1.750869

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	1.844940
S1	C11	1.809657
S2	C11	1.815343
S2	P4	2.096000
S3	P4	1.923049
P4	O6	1.601050
P4	O5	1.588908
O5	C12	1.444894
O6	C13	1.445319
C7	C8	1.521701
C7	C10	1.525324
C7	C9	1.522000
C8	H16	1.090438
C8	H17	1.092808
C8	H18	1.090068
C9	H21	1.092623
C9	H20	1.090943
C9	H19	1.090293
C10	H22	1.090719
C10	H24	1.091742
C10	H23	1.091471
C11	H26	1.090818
C11	H25	1.089578
C12	H28	1.091614
C12	H27	1.088775
C12	C14	1.507631
C13	H30	1.092098
C13	H29	1.088867
C13	C15	1.506389
C14	H31	1.089412
C14	H32	1.089936
C14	H33	1.090353
C15	H35	1.090146
C15	H36	1.089390
C15	H34	1.089807

Solvation input


CPCM Dielectric	-0.01957532Eh
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	-2042.18664089	Eh
Nuclear Repulsion	1715.40112314	Eh
Electronic Energy	-3757.58776403	Eh
One Electron Energy	-6226.48058740	Eh
Two Electron Energy	2468.89282337	Eh
Potential Energy	-4079.15861685	Eh
Kinetic Energy	2036.97197596	Eh
Virial Ratio	2.00256001
Dispersion correction	-0.017959292	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.07494	-6.05578	0.01916
y	-8.43389	8.31250	-0.12139
z	-3.66014	4.70043	1.04029
μ [Debye]			2.66260

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18664089	Eh
Final Single Point Energy	-2042.20460018
CPCM Dielectric	-0.01957532	Eh
Nuclear Repulsion	1715.40112314	Eh
Dispersion correction	-0.017959292	Eh

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