Terbufos_CONF82_water

Title:	Terbufos_CONF82_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390831
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_CONF82_water
S	2.094838	-0.183007	-0.913032
S	-0.118150	-0.648022	1.174114
S	-1.450594	0.309084	-1.808818
P	-1.679584	0.244895	0.103484
O	-3.000237	-0.450171	0.681948
O	-1.915832	1.645672	0.837337
C	3.601773	-0.333012	0.137476
C	4.241052	-1.702491	-0.045000
C	4.531439	0.753125	-0.392652
C	3.283348	-0.075792	1.602994
C	0.942094	-1.324421	-0.153499
C	-3.228156	-1.871311	0.677702
C	-1.363075	2.883660	0.348064
C	-3.739324	-2.377221	-0.648579
C	0.112983	3.019341	0.628187
H	5.147318	-1.771826	0.561364
H	3.581317	-2.511786	0.271783
H	4.517246	-1.878316	-1.084785
H	5.480063	0.713509	0.145895
H	4.109312	1.749061	-0.252310
H	4.750520	0.620020	-1.453520
H	4.213267	-0.060436	2.176711
H	2.780946	0.881502	1.745839
H	2.657456	-0.858635	2.033594
H	0.302531	-1.729706	-0.934940
H	1.462278	-2.168231	0.299841
H	-2.314280	-2.392582	0.972229
H	-3.966118	-2.034367	1.461327
H	-1.567890	2.974227	-0.720491
H	-1.930082	3.658263	0.861894
H	-4.025132	-3.423229	-0.534783
H	-4.620539	-1.824897	-0.974551
H	-2.982839	-2.319757	-1.429331
H	0.433636	4.016694	0.325064
H	0.335373	2.904910	1.689059
H	0.706123	2.295202	0.068333

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	1.843074
S1	C11	1.791238
S2	P4	2.093233
S2	C11	1.828712
S3	P4	1.927033
P4	O5	1.600582
P4	O6	1.598915
O5	C12	1.439307
O6	C13	1.441368
C7	C8	1.522317
C7	C9	1.524798
C7	C10	1.521611
C8	H17	1.091128
C8	H18	1.090115
C8	H16	1.092613
C9	H19	1.091554
C9	H21	1.091400
C9	H20	1.090768
C10	H22	1.092765
C10	H23	1.090516
C10	H24	1.090871
C11	H26	1.090011
C11	H25	1.088093
C12	H27	1.092538
C12	H28	1.088689
C12	C14	1.508728
C13	C15	1.508518
C13	H29	1.091770
C13	H30	1.088820
C14	H31	1.090307
C14	H33	1.088644
C14	H32	1.089890
C15	H34	1.090603
C15	H35	1.089955
C15	H36	1.090701

Solvation input


CPCM Dielectric	-0.02101552Eh
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	-2042.18408772	Eh
Nuclear Repulsion	1717.97436902	Eh
Electronic Energy	-3760.15845674	Eh
One Electron Energy	-6231.51096985	Eh
Two Electron Energy	2471.35251311	Eh
Potential Energy	-4079.17678243	Eh
Kinetic Energy	2036.99269471	Eh
Virial Ratio	2.00254856
Dispersion correction	-0.017929124	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.90821	-17.76029	1.14792
y	-2.78982	1.85593	-0.93389
z	4.29196	-3.06404	1.22792
μ [Debye]			4.88770

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18408772	Eh
Final Single Point Energy	-2042.20201684
CPCM Dielectric	-0.02101552	Eh
Nuclear Repulsion	1717.97436902	Eh
Dispersion correction	-0.017929124	Eh

Report data

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