Terbufos_CONF266_water

Title:	Terbufos_CONF266_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391066
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_CONF266_water
S	2.225539	0.001705	-0.905887
S	-0.124706	-0.887659	0.867679
S	-1.158909	0.541030	-2.055166
P	-1.603233	0.116039	-0.233310
O	-2.912856	-0.795155	-0.133651
O	-2.002868	1.333721	0.728211
C	3.649117	-0.223060	0.246021
C	4.415114	-1.491161	-0.104440
C	4.523354	1.002411	-0.001226
C	3.192937	-0.248770	1.697566
C	1.092394	-1.307140	-0.434696
C	-3.496555	-1.187177	1.128601
C	-1.397741	2.639008	0.629239
C	-4.378607	-2.384556	0.892556
C	0.012926	2.685337	1.163871
H	4.786628	-1.461429	-1.129279
H	5.272752	-1.603278	0.563741
H	3.800473	-2.386364	0.006969
H	4.006922	1.926329	0.262555
H	4.841904	1.073882	-1.042757
H	5.423172	0.935940	0.613490
H	2.601227	0.630889	1.951793
H	2.603192	-1.136421	1.930673
H	4.068276	-0.267951	2.351508
H	0.558190	-1.633218	-1.324383
H	1.630999	-2.173086	-0.049801
H	-2.711950	-1.433415	1.849324
H	-4.071272	-0.350076	1.526657
H	-1.432197	2.968876	-0.410871
H	-2.052453	3.288976	1.207333
H	-5.177249	-2.163264	0.184297
H	-3.807212	-3.236178	0.523965
H	-4.841789	-2.674033	1.835995
H	0.346377	3.723817	1.162936
H	0.068631	2.317627	2.188300
H	0.707687	2.111645	0.549630

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	1.844989
S1	C11	1.794189
S2	P4	2.098959
S2	C11	1.831250
S3	P4	1.922811
P4	O6	1.602180
P4	O5	1.598536
O5	C12	1.444876
O6	C13	1.442133
C7	C10	1.521757
C7	C9	1.525516
C7	C8	1.522384
C8	H18	1.091597
C8	H16	1.090505
C8	H17	1.092968
C9	H19	1.090829
C9	H20	1.091499
C9	H21	1.091772
C10	H22	1.090207
C10	H24	1.092807
C10	H23	1.090900
C11	H25	1.087770
C11	H26	1.090001
C12	C14	1.505805
C12	H27	1.093471
C12	H28	1.090636
C13	H29	1.091709
C13	C15	1.509291
C13	H30	1.088714
C14	H33	1.090143
C14	H31	1.090151
C14	H32	1.089776
C15	H34	1.090702
C15	H35	1.089848
C15	H36	1.090462

Solvation input


CPCM Dielectric	-0.02186803Eh
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	-2042.18505806	Eh
Nuclear Repulsion	1709.46086979	Eh
Electronic Energy	-3751.64592786	Eh
One Electron Energy	-6214.51383499	Eh
Two Electron Energy	2462.86790714	Eh
Potential Energy	-4079.14891766	Eh
Kinetic Energy	2036.96385960	Eh
Virial Ratio	2.00256323
Dispersion correction	-0.017510610	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.27137	-15.51614	0.75522
y	-1.10293	0.67363	-0.42930
z	13.29162	-10.93582	2.35580
μ [Debye]			6.38212

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18505806	Eh
Final Single Point Energy	-2042.20256867
CPCM Dielectric	-0.02186803	Eh
Nuclear Repulsion	1709.46086979	Eh
Dispersion correction	-0.017510610	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License