Terbufos_CONF20_water

Title:	Terbufos_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391120
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_CONF20_water
S	1.678665	-1.321726	-0.691461
S	0.670835	1.473984	0.165024
S	-1.799018	0.091899	-1.729293
P	-1.236439	0.664623	0.025488
O	-1.224321	-0.445702	1.175162
O	-2.114774	1.818035	0.713740
C	3.163471	-1.477690	0.389156
C	4.424369	-1.194374	-0.414013
C	3.077840	-0.559647	1.598033
C	3.137810	-2.934101	0.840071
C	1.566603	0.431480	-1.044022
C	-2.344099	-1.349673	1.330145
C	-2.876544	2.780126	-0.043207
C	-1.956355	-2.740226	0.900338
C	-2.011852	3.790295	-0.754061
H	5.305160	-1.322989	0.219446
H	4.517518	-1.872261	-1.262059
H	4.446975	-0.171825	-0.792788
H	3.145566	0.492587	1.322546
H	3.913873	-0.771350	2.268798
H	2.151433	-0.706742	2.152614
H	4.018164	-3.138663	1.452053
H	2.254579	-3.152936	1.441828
H	3.156433	-3.625104	-0.004046
H	2.553335	0.886606	-1.132835
H	1.072519	0.538787	-2.008499
H	-2.607941	-1.321148	2.386872
H	-3.209703	-0.996343	0.765624
H	-3.521001	2.252619	-0.748473
H	-3.514170	3.265481	0.693484
H	-2.794947	-3.415137	1.074777
H	-1.710699	-2.775437	-0.160635
H	-1.103853	-3.112669	1.468982
H	-1.417692	3.334943	-1.546165
H	-2.656896	4.539297	-1.214330
H	-1.341392	4.303702	-0.065576

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	1.843016
S1	C11	1.791811
S2	C11	1.830576
S2	P4	2.076591
S3	P4	1.929706
P4	O6	1.604843
P4	O5	1.598349
O5	C12	1.447441
O6	C13	1.441833
C7	C8	1.521582
C7	C10	1.524833
C7	C9	1.520368
C8	H18	1.090682
C8	H17	1.089674
C8	H16	1.092522
C9	H19	1.089806
C9	H20	1.092564
C9	H21	1.089691
C10	H22	1.091508
C10	H23	1.090916
C10	H24	1.091039
C11	H25	1.090260
C11	H26	1.088967
C12	H27	1.089540
C12	H28	1.092152
C12	C14	1.506226
C13	H30	1.088508
C13	C15	1.507795
C13	H29	1.091324
C14	H31	1.090491
C14	H32	1.089610
C14	H33	1.090335
C15	H36	1.089548
C15	H34	1.089863
C15	H35	1.090382

Solvation input


CPCM Dielectric	-0.02019089Eh
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	-2042.18609819	Eh
Nuclear Repulsion	1727.03918020	Eh
Electronic Energy	-3769.22527840	Eh
One Electron Energy	-6250.13585346	Eh
Two Electron Energy	2480.91057507	Eh
Potential Energy	-4079.18052644	Eh
Kinetic Energy	2036.99442825	Eh
Virial Ratio	2.00254869
Dispersion correction	-0.017811578	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.07354	-11.57815	0.49540
y	-7.22104	7.64128	0.42024
z	6.07551	-5.22562	0.84989
μ [Debye]			2.71905

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18609819	Eh
Final Single Point Energy	-2042.20390977
CPCM Dielectric	-0.02019089	Eh
Nuclear Repulsion	1727.0391802	Eh
Dispersion correction	-0.017811578	Eh

Report data

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