Terbufos_CONF573_water

Title:	Terbufos_CONF573_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390881
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_CONF573_water
S	2.035659	-0.118585	1.145125
S	0.496190	0.005462	-1.534526
S	-2.720640	-0.390647	-1.740965
P	-1.341625	0.475816	-0.709024
O	-1.276499	0.133494	0.852576
O	-1.320928	2.073139	-0.663084
C	3.428712	-1.235280	0.679833
C	4.681227	-0.426708	0.372475
C	3.649560	-2.084233	1.927980
C	3.057663	-2.123092	-0.498138
C	1.678039	0.782553	-0.364658
C	-1.451350	-1.213622	1.335992
C	-2.119422	2.866954	0.245245
C	-2.823770	-1.380803	1.936752
C	-3.606183	2.666156	0.082538
H	4.973606	0.195056	1.218734
H	5.510185	-1.102429	0.148176
H	4.552296	0.220153	-0.496554
H	2.769402	-2.680173	2.173452
H	3.902649	-1.473412	2.796189
H	4.479746	-2.771919	1.755956
H	2.927030	-1.552502	-1.418441
H	3.860958	-2.841582	-0.678890
H	2.140891	-2.681625	-0.310411
H	1.304297	1.767603	-0.089981
H	2.586018	0.949228	-0.944730
H	-1.285393	-1.933441	0.531455
H	-0.668329	-1.367282	2.076230
H	-1.805464	2.665783	1.269928
H	-1.845888	3.894169	0.011719
H	-2.911405	-2.382224	2.359129
H	-2.996809	-0.664020	2.739590
H	-3.605025	-1.261745	1.186403
H	-4.120354	3.386850	0.719257
H	-3.927159	2.838202	-0.944285
H	-3.927947	1.670137	0.385755

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	1.845021
S1	C11	1.794265
S2	C11	1.835546
S2	P4	2.068877
S3	P4	1.928041
P4	O6	1.598118
P4	O5	1.600006
O5	C12	1.441869
O6	C13	1.446650
C7	C8	1.522186
C7	C10	1.521020
C7	C9	1.525571
C8	H17	1.092740
C8	H16	1.090060
C8	H18	1.090992
C9	H21	1.091656
C9	H20	1.091303
C9	H19	1.090907
C10	H23	1.092786
C10	H22	1.090686
C10	H24	1.089803
C11	H26	1.090271
C11	H25	1.088786
C12	C14	1.507448
C12	H28	1.088433
C12	H27	1.092227
C13	H29	1.090419
C13	H30	1.088359
C13	C15	1.509057
C14	H32	1.090078
C14	H31	1.090379
C14	H33	1.089751
C15	H35	1.089491
C15	H36	1.089737
C15	H34	1.090497

Solvation input


CPCM Dielectric	-0.02178000Eh
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	-2042.18671339	Eh
Nuclear Repulsion	1710.68941531	Eh
Electronic Energy	-3752.87612870	Eh
One Electron Energy	-6216.63318021	Eh
Two Electron Energy	2463.75705151	Eh
Potential Energy	-4079.14850262	Eh
Kinetic Energy	2036.96178923	Eh
Virial Ratio	2.00256506
Dispersion correction	-0.018231900	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.28735	-10.67177	1.61558
y	-5.37635	5.75674	0.38039
z	14.54743	-12.80076	1.74667
μ [Debye]			6.12444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18671339	Eh
Final Single Point Energy	-2042.20494529
CPCM Dielectric	-0.02178	Eh
Nuclear Repulsion	1710.68941531	Eh
Dispersion correction	-0.018231900	Eh

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