Terbufos_CONF112_water

Title:	Terbufos_CONF112_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391174
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_CONF112_water
S	2.225774	-0.087970	-1.140068
S	0.166840	-1.618918	0.628883
S	-1.599212	-0.112692	-1.875389
P	-1.385770	-0.349009	0.026086
O	-2.563114	-1.078341	0.822004
O	-1.238913	0.994398	0.888611
C	3.465680	0.027237	0.226691
C	4.582409	0.887843	-0.357633
C	2.854238	0.724766	1.435632
C	4.007477	-1.341637	0.605494
C	1.280666	-1.576403	-0.816514
C	-3.954968	-0.873488	0.492786
C	-0.484264	2.135295	0.428490
C	-4.448014	0.518176	0.804143
C	-1.409669	3.215473	-0.072030
H	5.073930	0.396538	-1.197930
H	4.214056	1.857877	-0.697079
H	5.335584	1.075479	0.410369
H	3.603278	0.817322	2.226332
H	2.008686	0.169543	1.839259
H	2.511093	1.728255	1.182283
H	4.392959	-1.881639	-0.260198
H	4.829011	-1.217784	1.314483
H	3.257879	-1.965230	1.094252
H	0.688201	-1.757848	-1.713391
H	1.929797	-2.441122	-0.681797
H	-4.110616	-1.117806	-0.559628
H	-4.484418	-1.612971	1.090339
H	0.088491	2.478124	1.289692
H	0.228413	1.838249	-0.343059
H	-4.247555	0.796259	1.838560
H	-4.012567	1.270126	0.146062
H	-5.527998	0.542462	0.656534
H	-2.120329	3.522295	0.695541
H	-0.819738	4.090159	-0.348053
H	-1.961713	2.891017	-0.953653

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	1.848964
S1	C11	1.792582
S2	P4	2.094429
S2	C11	1.825264
S3	P4	1.927955
P4	O5	1.597357
P4	O6	1.603203
O5	C12	1.444855
O6	C13	1.443209
C7	C8	1.526159
C7	C9	1.523793
C7	C10	1.520149
C8	H16	1.090446
C8	H17	1.091730
C8	H18	1.091928
C9	H21	1.090378
C9	H19	1.093085
C9	H20	1.089103
C10	H22	1.090698
C10	H23	1.092210
C10	H24	1.090711
C11	H26	1.089614
C11	H25	1.090103
C12	H27	1.091555
C12	C14	1.508896
C12	H28	1.088220
C13	H30	1.091528
C13	H29	1.089610
C13	C15	1.507872
C14	H31	1.089740
C14	H33	1.090295
C14	H32	1.090006
C15	H35	1.090542
C15	H36	1.089625
C15	H34	1.090111

Solvation input


CPCM Dielectric	-0.01807338Eh
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	-2042.18434940	Eh
Nuclear Repulsion	1728.68610851	Eh
Electronic Energy	-3770.87045791	Eh
One Electron Energy	-6252.95883686	Eh
Two Electron Energy	2482.08837895	Eh
Potential Energy	-4079.16277259	Eh
Kinetic Energy	2036.97842319	Eh
Virial Ratio	2.00255571
Dispersion correction	-0.018981781	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.13963	-10.50655	0.63308
y	12.06060	-11.63180	0.42880
z	7.20228	-6.16286	1.03942
μ [Debye]			3.27985

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.1843494	Eh
Final Single Point Energy	-2042.20333118
CPCM Dielectric	-0.01807338	Eh
Nuclear Repulsion	1728.68610851	Eh
Dispersion correction	-0.018981781	Eh

Report data

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