Terbufos_CONF407_water

Title:	Terbufos_CONF407_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390970
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_CONF407_water
S	2.740079	-1.502237	-0.870356
S	0.006283	-1.074252	0.319564
S	-2.063671	0.542229	-1.860521
P	-1.426596	0.387018	-0.047279
O	-2.519684	0.053667	1.076558
O	-0.708701	1.687878	0.551060
C	3.605086	-0.460470	0.394729
C	5.085692	-0.626419	0.062527
C	3.207459	1.002187	0.283951
C	3.326176	-0.992840	1.795174
C	1.131776	-0.746080	-1.094327
C	-3.745232	-0.651296	0.786627
C	-1.137896	3.023095	0.206229
C	-3.524937	-2.119547	0.520401
C	-2.494784	3.370311	0.768382
H	5.686348	-0.104798	0.810496
H	5.392033	-1.674392	0.072016
H	5.326967	-0.209574	-0.915561
H	3.354625	1.391099	-0.724416
H	3.830421	1.590454	0.961223
H	2.170567	1.174504	0.574713
H	3.893689	-0.415302	2.529202
H	2.271175	-0.915211	2.056546
H	3.623655	-2.037504	1.890933
H	1.214605	0.324941	-1.268116
H	0.703461	-1.199608	-1.987008
H	-4.361202	-0.504785	1.671834
H	-4.246246	-0.170576	-0.055238
H	-0.368420	3.671433	0.621270
H	-1.121762	3.134744	-0.879475
H	-2.958447	-2.288740	-0.395570
H	-3.007990	-2.606804	1.346950
H	-4.494953	-2.603034	0.401144
H	-2.693988	4.424768	0.574835
H	-3.294770	2.795614	0.300340
H	-2.535495	3.216468	1.846491

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	1.853094
S1	C11	1.791250
S2	C11	1.836714
S2	P4	2.079189
S3	P4	1.928160
P4	O5	1.602802
P4	O6	1.601755
O5	C12	1.443260
O6	C13	1.444272
C7	C9	1.519784
C7	C10	1.523960
C7	C8	1.526464
C8	H17	1.091871
C8	H18	1.090243
C8	H16	1.091940
C9	H21	1.090587
C9	H19	1.090740
C9	H20	1.092171
C10	H24	1.090407
C10	H23	1.089664
C10	H22	1.092894
C11	H26	1.089046
C11	H25	1.088186
C12	C14	1.508366
C12	H27	1.088336
C12	H28	1.091258
C13	H30	1.091549
C13	C15	1.509212
C13	H29	1.088437
C14	H32	1.089879
C14	H31	1.090202
C14	H33	1.090373
C15	H34	1.090423
C15	H36	1.089791
C15	H35	1.090558

Solvation input


CPCM Dielectric	-0.01766655Eh
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	-2042.18587475	Eh
Nuclear Repulsion	1695.58672634	Eh
Electronic Energy	-3737.77260109	Eh
One Electron Energy	-6186.45080075	Eh
Two Electron Energy	2448.67819966	Eh
Potential Energy	-4079.15144946	Eh
Kinetic Energy	2036.96557471	Eh
Virial Ratio	2.00256278
Dispersion correction	-0.017682974	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.07306	-9.12733	-0.05427
y	6.08635	-4.96647	1.11988
z	8.88789	-7.92095	0.96694
μ [Debye]			3.76329

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18587475	Eh
Final Single Point Energy	-2042.20355772
CPCM Dielectric	-0.01766655	Eh
Nuclear Repulsion	1695.58672634	Eh
Dispersion correction	-0.017682974	Eh

Report data

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