Terbufos_CONF261_water

Title:	Terbufos_CONF261_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391071
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_CONF261_water
S	2.214902	0.288441	-0.934422
S	-0.104778	-1.100886	0.535428
S	-1.600261	-0.080815	-2.357444
P	-1.446280	0.160806	-0.452492
O	-2.771571	-0.101895	0.411938
O	-1.111236	1.673336	-0.085983
C	3.592483	0.102844	0.279658
C	3.071263	-0.151899	1.685960
C	4.522499	-1.018903	-0.161174
C	4.318357	1.443388	0.225350
C	1.236885	-1.196890	-0.703306
C	-3.501083	-1.342068	0.303276
C	-0.479685	2.136423	1.128174
C	-4.940242	-1.086113	0.666003
C	-1.294971	1.907302	2.375524
H	2.377821	0.624417	2.008788
H	2.569653	-1.116191	1.773240
H	3.911751	-0.164133	2.383866
H	4.929184	-0.833264	-1.154773
H	4.019136	-1.986846	-0.176107
H	5.358737	-1.102791	0.536389
H	4.679844	1.671574	-0.778927
H	3.677200	2.262773	0.553491
H	5.185717	1.413165	0.887678
H	0.787675	-1.457632	-1.661433
H	1.857061	-2.040296	-0.397929
H	-3.422200	-1.729853	-0.714765
H	-3.051054	-2.070611	0.979642
H	0.506139	1.676293	1.208815
H	-0.334876	3.201978	0.959292
H	-5.489558	-2.026209	0.620231
H	-5.036655	-0.693207	1.678274
H	-5.409837	-0.388762	-0.027421
H	-1.371162	0.853706	2.642797
H	-0.798052	2.416063	3.202343
H	-2.298841	2.321913	2.286306

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	1.845580
S1	C11	1.793360
S2	P4	2.089852
S2	C11	1.828589
S3	P4	1.926378
P4	O6	1.591958
P4	O5	1.603947
O5	C12	1.442922
O6	C13	1.444813
C7	C10	1.525418
C7	C8	1.521266
C7	C9	1.522360
C8	H18	1.092539
C8	H16	1.089838
C8	H17	1.090454
C9	H20	1.091105
C9	H21	1.092211
C9	H19	1.089538
C10	H23	1.090940
C10	H22	1.091473
C10	H24	1.091744
C11	H26	1.090508
C11	H25	1.089855
C12	H27	1.092249
C12	C14	1.506075
C12	H28	1.091225
C13	H29	1.090904
C13	H30	1.088530
C13	C15	1.507670
C14	H32	1.090121
C14	H31	1.089781
C14	H33	1.089796
C15	H36	1.089778
C15	H35	1.090594
C15	H34	1.089635

Solvation input


CPCM Dielectric	-0.02452125Eh
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	-2042.18731223	Eh
Nuclear Repulsion	1716.65760910	Eh
Electronic Energy	-3758.84492133	Eh
One Electron Energy	-6228.65739745	Eh
Two Electron Energy	2469.81247613	Eh
Potential Energy	-4079.15895537	Eh
Kinetic Energy	2036.97164315	Eh
Virial Ratio	2.00256050
Dispersion correction	-0.017954231	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.04974	-11.85618	1.19357
y	-0.08504	-0.79435	-0.87939
z	16.94668	-14.36283	2.58385
μ [Debye]			7.57192

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18731223	Eh
Final Single Point Energy	-2042.20526646
CPCM Dielectric	-0.02452125	Eh
Nuclear Repulsion	1716.6576091	Eh
Dispersion correction	-0.017954231	Eh

Report data

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