Terbufos_CONF15_water

Title:	Terbufos_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391153
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_CONF15_water
S	2.066870	-0.181768	-1.085908
S	-0.142542	-1.510486	0.665869
S	-1.787104	0.219068	-1.776068
P	-1.358272	0.080836	0.099411
O	-2.603796	-0.103927	1.092377
O	-0.614715	1.325836	0.770195
C	3.322130	-0.158755	0.268324
C	4.456801	0.687000	-0.303569
C	2.760796	0.511841	1.516185
C	3.821982	-1.559130	0.583996
C	1.007459	-1.588821	-0.755493
C	-3.836299	-0.741620	0.705855
C	-1.035836	2.679764	0.481080
C	-3.706641	-2.238208	0.567971
C	-0.058879	3.350241	-0.450303
H	5.236871	0.804864	0.451118
H	4.906464	0.222653	-1.181816
H	4.117594	1.686891	-0.581730
H	1.923548	-0.044313	1.934845
H	2.423858	1.526972	1.304306
H	3.538594	0.570506	2.281820
H	4.181095	-2.073280	-0.308056
H	4.652156	-1.494478	1.290818
H	3.054623	-2.177405	1.051258
H	0.414771	-1.733512	-1.658897
H	1.580130	-2.502294	-0.597380
H	-4.537561	-0.485071	1.498115
H	-4.198253	-0.293716	-0.221206
H	-2.043329	2.690516	0.060240
H	-1.076707	3.188495	1.443342
H	-3.069725	-2.519266	-0.270552
H	-3.311004	-2.694127	1.475416
H	-4.696155	-2.658837	0.386585
H	0.947330	3.364290	-0.031113
H	-0.026475	2.852288	-1.418393
H	-0.369454	4.382767	-0.611103

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	1.846660
S1	C11	1.792017
S2	P4	2.081149
S2	C11	1.830002
S3	P4	1.928841
P4	O6	1.597765
P4	O5	1.603574
O5	C12	1.440526
O6	C13	1.447084
C7	C10	1.520050
C7	C8	1.526382
C7	C9	1.523795
C8	H16	1.091766
C8	H17	1.090474
C8	H18	1.091887
C9	H19	1.088838
C9	H21	1.092981
C9	H20	1.090372
C10	H23	1.092230
C10	H24	1.090613
C10	H22	1.090444
C11	H25	1.090116
C11	H26	1.089672
C12	H27	1.088697
C12	C14	1.508509
C12	H28	1.091362
C13	H29	1.091908
C13	H30	1.089232
C13	C15	1.507136
C14	H31	1.089852
C14	H33	1.090398
C14	H32	1.089884
C15	H35	1.089131
C15	H36	1.090148
C15	H34	1.090126

Solvation input


CPCM Dielectric	-0.01886379Eh
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	-2042.18570061	Eh
Nuclear Repulsion	1739.55088576	Eh
Electronic Energy	-3781.73658636	Eh
One Electron Energy	-6275.09077216	Eh
Two Electron Energy	2493.35418580	Eh
Potential Energy	-4079.16513328	Eh
Kinetic Energy	2036.97943267	Eh
Virial Ratio	2.00255588
Dispersion correction	-0.018784094	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.61261	-13.39058	0.22203
y	3.17055	-3.32857	-0.15802
z	5.89649	-4.79213	1.10436
μ [Debye]			2.89127

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18570061	Eh
Final Single Point Energy	-2042.2044847
CPCM Dielectric	-0.01886379	Eh
Nuclear Repulsion	1739.55088576	Eh
Dispersion correction	-0.018784094	Eh

Report data

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