Terbufos_CONF592_water

Title:	Terbufos_CONF592_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390872
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_CONF592_water
S	3.082170	-0.390575	-1.149952
S	0.593501	0.973675	-0.143310
S	-2.154798	-0.266318	-1.732979
P	-1.383760	0.333852	-0.070553
O	-1.350454	-0.746612	1.108613
O	-2.098187	1.571541	0.654387
C	3.434905	-1.249181	0.453550
C	4.786546	-1.920181	0.226864
C	3.545853	-0.231784	1.582070
C	2.378208	-2.295073	0.769996
C	1.296917	-0.302106	-1.263060
C	-2.398372	-1.726209	1.279429
C	-2.488493	2.757574	-0.070730
C	-3.706073	-1.117235	1.723051
C	-3.795691	3.256916	0.485848
H	4.731599	-2.688272	-0.544877
H	5.555863	-1.201136	-0.061364
H	5.115124	-2.394615	1.153728
H	3.826274	-0.738692	2.508944
H	2.601659	0.282766	1.757780
H	4.307135	0.518890	1.368314
H	2.691618	-2.861247	1.649831
H	1.410751	-1.850436	1.007052
H	2.243580	-3.002372	-0.049261
H	1.067263	-0.024534	-2.290590
H	0.837025	-1.267781	-1.064822
H	-2.519161	-2.286079	0.350447
H	-2.011545	-2.407497	2.034755
H	-1.697813	3.500030	0.045661
H	-2.586651	2.530581	-1.134483
H	-3.584794	-0.515191	2.623332
H	-4.158338	-0.499976	0.946286
H	-4.406667	-1.920853	1.950934
H	-4.592339	2.526377	0.345120
H	-3.718557	3.492355	1.547282
H	-4.079753	4.169603	-0.038217

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	1.852794
S1	C11	1.791019
S2	C11	1.837458
S2	P4	2.079478
S3	P4	1.928306
P4	O6	1.602441
P4	O5	1.599670
O5	C12	1.444618
O6	C13	1.443886
C7	C9	1.523471
C7	C10	1.520078
C7	C8	1.525962
C8	H16	1.090214
C8	H18	1.091846
C8	H17	1.091765
C9	H21	1.090300
C9	H19	1.093017
C9	H20	1.089559
C10	H22	1.092194
C10	H23	1.090812
C10	H24	1.090678
C11	H25	1.088855
C11	H26	1.087808
C12	H28	1.088258
C12	C14	1.509216
C12	H27	1.091353
C13	H29	1.090854
C13	H30	1.092122
C13	C15	1.505951
C14	H31	1.089803
C14	H33	1.090213
C14	H32	1.090374
C15	H34	1.090018
C15	H35	1.089965
C15	H36	1.090107

Solvation input


CPCM Dielectric	-0.01776884Eh
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	-2042.18650856	Eh
Nuclear Repulsion	1682.94357854	Eh
Electronic Energy	-3725.13008710	Eh
One Electron Energy	-6161.11585338	Eh
Two Electron Energy	2435.98576628	Eh
Potential Energy	-4079.15308231	Eh
Kinetic Energy	2036.96657375	Eh
Virial Ratio	2.00256260
Dispersion correction	-0.017223665	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.86113	-3.20608	-0.34495
y	-6.07080	5.66507	-0.40573
z	13.05165	-11.78491	1.26674
μ [Debye]			3.49277

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18650856	Eh
Final Single Point Energy	-2042.20373223
CPCM Dielectric	-0.01776884	Eh
Nuclear Repulsion	1682.94357854	Eh
Dispersion correction	-0.017223665	Eh

Report data

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