Terbufos_CONF419_water

Title:	Terbufos_CONF419_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390963
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_CONF419_water
S	2.757053	-1.405275	-0.993644
S	0.053245	-1.026068	0.274631
S	-2.101735	0.488191	-1.878584
P	-1.444859	0.372608	-0.068909
O	-2.509430	0.004265	1.069956
O	-0.765896	1.701070	0.512156
C	3.664623	-0.586330	0.397566
C	5.136486	-0.769619	0.037607
C	3.328400	0.892900	0.488849
C	3.361047	-1.295608	1.711596
C	1.179124	-0.566242	-1.100606
C	-3.707749	-0.753772	0.804090
C	-1.247033	3.017037	0.160524
C	-3.428394	-2.221796	0.601624
C	-2.605690	3.322229	0.741949
H	5.395651	-1.821794	-0.096342
H	5.396644	-0.235920	-0.876887
H	5.760069	-0.380909	0.845104
H	3.503019	1.411299	-0.454897
H	3.967052	1.354783	1.244982
H	2.295412	1.067725	0.793536
H	3.962886	-0.861879	2.514129
H	2.313121	-1.196529	1.993844
H	3.598068	-2.358258	1.653896
H	1.304997	0.514471	-1.132997
H	0.726772	-0.883529	-2.039652
H	-4.334893	-0.592665	1.679027
H	-4.219933	-0.326987	-0.060140
H	-0.494122	3.696928	0.554914
H	-1.253691	3.116752	-0.926407
H	-2.850930	-2.406786	-0.304425
H	-2.894567	-2.649528	1.450245
H	-4.376808	-2.750452	0.501814
H	-2.848467	4.365255	0.536502
H	-3.391370	2.710481	0.297282
H	-2.621028	3.183394	1.822661

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	1.851977
S1	C11	1.790329
S2	C11	1.835843
S2	P4	2.078131
S3	P4	1.928670
P4	O5	1.601874
P4	O6	1.601074
O5	C12	1.442662
O6	C13	1.444613
C7	C9	1.519704
C7	C8	1.526285
C7	C10	1.523781
C8	H16	1.091870
C8	H17	1.090328
C8	H18	1.091789
C9	H20	1.092222
C9	H21	1.091083
C9	H19	1.090819
C10	H24	1.090290
C10	H22	1.092882
C10	H23	1.089784
C11	H25	1.088501
C11	H26	1.089542
C12	C14	1.508021
C12	H27	1.088476
C12	H28	1.091500
C13	H30	1.091516
C13	C15	1.509022
C13	H29	1.088426
C14	H32	1.089992
C14	H31	1.090234
C14	H33	1.090380
C15	H34	1.090437
C15	H36	1.089701
C15	H35	1.090531

Solvation input


CPCM Dielectric	-0.01784431Eh
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	-2042.18627199	Eh
Nuclear Repulsion	1691.09770047	Eh
Electronic Energy	-3733.28397246	Eh
One Electron Energy	-6177.48707210	Eh
Two Electron Energy	2444.20309964	Eh
Potential Energy	-4079.15896871	Eh
Kinetic Energy	2036.97269672	Eh
Virial Ratio	2.00255947
Dispersion correction	-0.017416645	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.42509	-9.44265	-0.01756
y	4.78810	-3.71170	1.07640
z	9.78958	-8.68023	1.10935
μ [Debye]			3.92920

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18627199	Eh
Final Single Point Energy	-2042.20368864
CPCM Dielectric	-0.01784431	Eh
Nuclear Repulsion	1691.09770047	Eh
Dispersion correction	-0.017416645	Eh

Report data

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