Terbufos_CONF356_water

Title:	Terbufos_CONF356_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390997
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_CONF356_water
S	1.821285	-1.008923	0.942484
S	0.200115	1.425704	1.380808
S	-0.728010	0.654294	-1.802865
P	-1.227022	0.645182	0.058412
O	-1.699210	-0.744204	0.679693
O	-2.482662	1.534965	0.497293
C	3.122539	-1.551014	-0.246291
C	2.600358	-1.476225	-1.673487
C	4.380652	-0.710860	-0.080408
C	3.400313	-3.001238	0.135102
C	1.723052	0.772313	0.649128
C	-1.593251	-2.010869	-0.000082
C	-2.573203	2.927535	0.124238
C	-2.888048	-2.355543	-0.690319
C	-3.563788	3.113184	-0.995994
H	3.370024	-1.823927	-2.367163
H	1.718575	-2.103387	-1.805514
H	2.334449	-0.459249	-1.962600
H	4.738174	-0.721229	0.949587
H	4.222868	0.327367	-0.375995
H	5.174502	-1.109809	-0.716335
H	3.784660	-3.086350	1.152345
H	2.504787	-3.619912	0.054498
H	4.149745	-3.417861	-0.540805
H	2.533731	1.310649	1.140334
H	1.740115	1.012192	-0.414296
H	-0.761057	-1.989825	-0.704276
H	-1.351956	-2.735787	0.775627
H	-2.888778	3.455876	1.022684
H	-1.592075	3.316464	-0.156671
H	-3.121491	-1.640257	-1.479145
H	-2.798871	-3.341727	-1.146765
H	-3.721327	-2.386755	0.011815
H	-3.237411	2.608644	-1.904292
H	-4.551095	2.742422	-0.722944
H	-3.655364	4.176968	-1.215643

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	1.807902
S1	C7	1.843993
S2	C11	1.811522
S2	P4	2.096346
S3	P4	1.927031
P4	O5	1.593532
P4	O6	1.600301
O5	C12	1.441444
O6	C13	1.444513
C7	C10	1.525047
C7	C8	1.521563
C7	C9	1.521915
C8	H16	1.092918
C8	H17	1.090094
C8	H18	1.090199
C9	H21	1.092594
C9	H20	1.090955
C9	H19	1.090330
C10	H22	1.090757
C10	H23	1.091431
C10	H24	1.091821
C11	H25	1.090087
C11	H26	1.090277
C12	H28	1.088785
C12	H27	1.090357
C12	C14	1.507225
C13	H30	1.092148
C13	H29	1.089007
C13	C15	1.506866
C14	H32	1.090346
C14	H31	1.090127
C14	H33	1.090101
C15	H34	1.089077
C15	H36	1.090077
C15	H35	1.089402

Solvation input


CPCM Dielectric	-0.01853807Eh
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	-2042.18615951	Eh
Nuclear Repulsion	1721.79321566	Eh
Electronic Energy	-3763.97937517	Eh
One Electron Energy	-6239.22464685	Eh
Two Electron Energy	2475.24527168	Eh
Potential Energy	-4079.16949318	Eh
Kinetic Energy	2036.98333367	Eh
Virial Ratio	2.00255418
Dispersion correction	-0.017927281	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.02102	-8.14915	0.87187
y	-9.87535	9.87290	-0.00245
z	-9.38743	9.01201	-0.37542
μ [Debye]			2.41283

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18615951	Eh
Final Single Point Energy	-2042.2040868
CPCM Dielectric	-0.01853807	Eh
Nuclear Repulsion	1721.79321566	Eh
Dispersion correction	-0.017927281	Eh

Report data

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