Terbufos_CONF78_water

Title:	Terbufos_CONF78_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390834
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_CONF78_water
S	2.992687	0.264223	0.678570
S	0.022181	0.513552	0.977946
S	-1.026007	-0.264118	-2.169550
P	-1.496932	0.487510	-0.457838
O	-2.674252	-0.228328	0.358226
O	-2.047920	1.976903	-0.615065
C	3.159208	-1.392653	-0.119667
C	3.436511	-1.236559	-1.607904
C	4.367013	-2.011656	0.577271
C	1.924688	-2.251865	0.108006
C	1.492478	0.945448	-0.032888
C	-2.880033	-1.656769	0.374270
C	-2.475493	2.794835	0.498325
C	-2.074080	-2.341610	1.450079
C	-3.979352	2.889913	0.549983
H	4.333733	-0.644405	-1.789038
H	3.584774	-2.220974	-2.058298
H	2.605008	-0.766507	-2.135312
H	4.564894	-2.995926	0.148386
H	4.194924	-2.143323	1.646384
H	5.267431	-1.409016	0.445990
H	1.693288	-2.353976	1.168210
H	1.045004	-1.852178	-0.397576
H	2.105260	-3.251279	-0.295802
H	1.596462	2.028499	-0.052364
H	1.340724	0.600262	-1.056135
H	-3.947285	-1.782238	0.548992
H	-2.651372	-2.066700	-0.611517
H	-2.072978	2.410177	1.437837
H	-2.029029	3.774417	0.331543
H	-2.258949	-1.902184	2.430898
H	-2.371964	-3.389815	1.493059
H	-1.003291	-2.308970	1.248540
H	-4.388555	3.282612	-0.380703
H	-4.443887	1.926733	0.757738
H	-4.260495	3.574815	1.350532

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	1.846659
S1	C11	1.794677
S2	C11	1.835781
S2	P4	2.090421
S3	P4	1.927867
P4	O6	1.595807
P4	O5	1.601395
O5	C12	1.443276
O6	C13	1.446191
C7	C8	1.521878
C7	C10	1.521223
C7	C9	1.525674
C8	H16	1.090167
C8	H18	1.091103
C8	H17	1.092662
C9	H21	1.091404
C9	H19	1.091736
C9	H20	1.090850
C10	H24	1.092930
C10	H23	1.090508
C10	H22	1.089956
C11	H25	1.088206
C11	H26	1.090512
C12	H27	1.088713
C12	H28	1.091836
C12	C14	1.508619
C13	C15	1.507747
C13	H30	1.089370
C13	H29	1.092091
C14	H33	1.090079
C14	H31	1.090540
C14	H32	1.090558
C15	H36	1.090418
C15	H35	1.089344
C15	H34	1.089879

Solvation input


CPCM Dielectric	-0.01892259Eh
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	-2042.18645628	Eh
Nuclear Repulsion	1702.91064827	Eh
Electronic Energy	-3745.09710455	Eh
One Electron Energy	-6200.96431291	Eh
Two Electron Energy	2455.86720835	Eh
Potential Energy	-4079.13906164	Eh
Kinetic Energy	2036.95260536	Eh
Virial Ratio	2.00256945
Dispersion correction	-0.018231757	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.20476	-5.61235	-0.40759
y	-10.99512	10.64652	-0.34860
z	4.96743	-3.78928	1.17815
μ [Debye]			3.29031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18645628	Eh
Final Single Point Energy	-2042.20468804
CPCM Dielectric	-0.01892259	Eh
Nuclear Repulsion	1702.91064827	Eh
Dispersion correction	-0.018231757	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License