Terbufos_CONF418_water

Title:	Terbufos_CONF418_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390964
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_CONF418_water
S	2.736394	-1.551525	-0.235129
S	-0.181439	-1.548822	0.635781
S	-1.440031	0.660021	-1.651313
P	-1.466711	0.023228	0.172449
O	-2.875396	-0.521393	0.708038
O	-1.125257	1.086595	1.313337
C	3.232064	0.219104	-0.388805
C	4.623824	0.266570	0.233452
C	3.296103	0.614975	-1.856679
C	2.280663	1.131921	0.367799
C	1.019954	-1.585619	-0.755515
C	-3.700242	-1.385051	-0.101869
C	-1.726318	2.404057	1.300140
C	-4.971485	-0.669475	-0.477619
C	-0.702823	3.440106	0.913744
H	4.603136	0.002447	1.291409
H	5.320050	-0.404049	-0.273393
H	5.023157	1.278925	0.149771
H	3.612668	1.657055	-1.946597
H	2.323775	0.530683	-2.344355
H	4.006566	-0.001544	-2.406541
H	2.147234	0.819577	1.402992
H	2.681712	2.148434	0.368867
H	1.304319	1.179639	-0.112857
H	0.784476	-0.786577	-1.460351
H	0.853625	-2.529141	-1.272148
H	-3.160741	-1.708147	-0.993515
H	-3.905133	-2.269534	0.499043
H	-2.583711	2.433330	0.624574
H	-2.098396	2.571409	2.310196
H	-4.767223	0.205749	-1.093643
H	-5.608371	-1.343175	-1.050996
H	-5.528179	-0.353728	0.403975
H	0.158927	3.417634	1.581150
H	-0.357553	3.298378	-0.110333
H	-1.153678	4.430524	0.983477

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	1.845110
S1	C11	1.793915
S2	P4	2.082773
S2	C11	1.838587
S3	P4	1.931923
P4	O5	1.602455
P4	O6	1.596548
O5	C12	1.442992
O6	C13	1.448156
C7	C8	1.525271
C7	C9	1.521666
C7	C10	1.520147
C8	H18	1.091482
C8	H16	1.090625
C8	H17	1.091491
C9	H19	1.092808
C9	H20	1.091034
C9	H21	1.089588
C10	H23	1.092767
C10	H22	1.089489
C10	H24	1.089291
C11	H25	1.091197
C11	H26	1.088489
C12	H27	1.091093
C12	C14	1.506418
C12	H28	1.088754
C13	H30	1.089340
C13	C15	1.506732
C13	H29	1.091957
C14	H31	1.089599
C14	H32	1.090072
C14	H33	1.089409
C15	H34	1.090206
C15	H36	1.090441
C15	H35	1.089969

Solvation input


CPCM Dielectric	-0.01779888Eh
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	-2042.18564781	Eh
Nuclear Repulsion	1708.04293746	Eh
Electronic Energy	-3750.22858526	Eh
One Electron Energy	-6211.44538328	Eh
Two Electron Energy	2461.21679802	Eh
Potential Energy	-4079.15899333	Eh
Kinetic Energy	2036.97334552	Eh
Virial Ratio	2.00255885
Dispersion correction	-0.018758330	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.58366	-7.16159	-0.57793
y	13.76689	-13.01291	0.75399
z	-2.34334	2.32177	-0.02157
μ [Debye]			2.41532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18564781	Eh
Final Single Point Energy	-2042.20440614
CPCM Dielectric	-0.01779888	Eh
Nuclear Repulsion	1708.04293746	Eh
Dispersion correction	-0.018758330	Eh

Report data

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