Terbufos_CONF92_water

Title:	Terbufos_CONF92_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390826
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_CONF92_water
S	1.916097	-0.585298	1.293385
S	0.538515	0.379375	-1.309889
S	-2.700763	0.337594	-1.947509
P	-1.376532	0.714498	-0.598840
O	-1.515263	-0.089737	0.780312
O	-1.276746	2.220337	-0.068144
C	3.398228	-1.421401	0.580344
C	3.579168	-2.659571	1.452344
C	3.162242	-1.830187	-0.865735
C	4.617679	-0.517074	0.691346
C	1.594175	0.757846	0.149518
C	-2.097153	-1.406071	0.857813
C	-2.449489	3.034954	0.151939
C	-1.289760	-2.469429	0.153522
C	-3.270368	2.593436	1.338407
H	2.724897	-3.334034	1.379223
H	4.465178	-3.206847	1.125106
H	3.722274	-2.400212	2.502719
H	2.265208	-2.439759	-0.973548
H	4.014424	-2.415251	-1.219848
H	3.073087	-0.968509	-1.528836
H	5.497772	-1.033180	0.300220
H	4.502074	0.401472	0.113780
H	4.819671	-0.243385	1.726890
H	1.147701	1.578921	0.707268
H	2.523493	1.144235	-0.268874
H	-2.158556	-1.613032	1.924784
H	-3.114847	-1.366531	0.465339
H	-2.057742	4.038577	0.305757
H	-3.051417	3.045660	-0.758802
H	-1.735633	-3.441203	0.368213
H	-1.293851	-2.337515	-0.928462
H	-0.256432	-2.480899	0.498446
H	-4.053168	3.332375	1.511540
H	-3.759699	1.633942	1.170737
H	-2.667540	2.527893	2.243864

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	C11	1.793349
S1	C7	1.845050
S2	C11	1.840524
S2	P4	2.070097
S3	P4	1.927317
P4	O6	1.599733
P4	O5	1.602529
O5	C12	1.441297
O6	C13	1.444771
C7	C9	1.521164
C7	C8	1.525185
C7	C10	1.522232
C8	H17	1.091609
C8	H18	1.091345
C8	H16	1.090883
C9	H19	1.089895
C9	H20	1.092662
C9	H21	1.090936
C10	H22	1.092661
C10	H24	1.089981
C10	H23	1.091180
C11	H26	1.089945
C11	H25	1.088388
C12	H28	1.091467
C12	H27	1.088591
C12	C14	1.509516
C13	H29	1.088294
C13	H30	1.091733
C13	C15	1.508803
C14	H32	1.090003
C14	H31	1.090523
C14	H33	1.089436
C15	H35	1.090040
C15	H36	1.089748
C15	H34	1.090313

Solvation input


CPCM Dielectric	-0.02003996Eh
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	-2042.18636935	Eh
Nuclear Repulsion	1714.32737704	Eh
Electronic Energy	-3756.51374639	Eh
One Electron Energy	-6224.09127242	Eh
Two Electron Energy	2467.57752603	Eh
Potential Energy	-4079.15623977	Eh
Kinetic Energy	2036.96987042	Eh
Virial Ratio	2.00256091
Dispersion correction	-0.018508910	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.47426	-13.27021	1.20405
y	-9.83856	9.81211	-0.02645
z	10.94706	-9.59195	1.35511
μ [Debye]			4.60813

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18636935	Eh
Final Single Point Energy	-2042.20487826
CPCM Dielectric	-0.02003996	Eh
Nuclear Repulsion	1714.32737704	Eh
Dispersion correction	-0.018508910	Eh

Report data

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