Terbufos_CONF557_water

Title:	Terbufos_CONF557_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390891
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_CONF557_water
S	2.529446	-1.833814	-0.002211
S	-0.102765	-0.877524	-1.149992
S	-2.687357	1.142660	-1.586422
P	-1.494805	0.383374	-0.278710
O	-2.192088	-0.405081	0.935094
O	-0.553771	1.383983	0.539624
C	3.338853	-0.214127	0.362442
C	4.827859	-0.542581	0.286348
C	2.986117	0.835428	-0.682267
C	2.985583	0.273241	1.759390
C	0.782774	-1.579486	0.307004
C	-3.386443	-1.192997	0.763829
C	-1.055267	2.634422	1.068026
C	-3.153110	-2.466252	-0.011902
C	-0.478400	3.783693	0.283047
H	5.406002	0.365718	0.466801
H	5.121815	-1.278262	1.036284
H	5.111236	-0.922869	-0.696603
H	1.930946	1.099799	-0.659922
H	3.227260	0.496483	-1.689199
H	3.557348	1.746375	-0.488864
H	3.210716	-0.476407	2.517864
H	3.568078	1.168273	1.988724
H	1.935183	0.550192	1.851248
H	0.354185	-2.559231	0.510774
H	0.621412	-0.961477	1.186994
H	-3.716128	-1.413952	1.777475
H	-4.153175	-0.579451	0.286962
H	-2.146539	2.653541	1.044962
H	-0.745004	2.667449	2.111451
H	-2.915082	-2.275044	-1.057651
H	-2.352848	-3.064112	0.424892
H	-4.066346	-3.061223	0.014409
H	-0.807589	4.724477	0.724168
H	0.611349	3.769447	0.300629
H	-0.811878	3.762519	-0.754242

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	1.847024
S1	C11	1.791971
S2	P4	2.070452
S2	C11	1.843846
S3	P4	1.925826
P4	O6	1.598885
P4	O5	1.606607
O5	C12	1.441051
O6	C13	1.447171
C7	C10	1.521115
C7	C8	1.526699
C7	C9	1.522303
C8	H18	1.091382
C8	H17	1.090890
C8	H16	1.091705
C9	H20	1.089470
C9	H19	1.088015
C9	H21	1.092490
C10	H23	1.092235
C10	H24	1.090174
C10	H22	1.089927
C11	H25	1.088628
C11	H26	1.087362
C12	H28	1.091659
C12	H27	1.088573
C12	C14	1.509099
C13	H30	1.089077
C13	H29	1.091683
C13	C15	1.506583
C14	H31	1.089408
C14	H33	1.090267
C14	H32	1.090250
C15	H34	1.089967
C15	H36	1.089782
C15	H35	1.089984

Solvation input


CPCM Dielectric	-0.01987452Eh
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	-2042.18663558	Eh
Nuclear Repulsion	1710.58545767	Eh
Electronic Energy	-3752.77209326	Eh
One Electron Energy	-6216.20476415	Eh
Two Electron Energy	2463.43267089	Eh
Potential Energy	-4079.15315256	Eh
Kinetic Energy	2036.96651697	Eh
Virial Ratio	2.00256269
Dispersion correction	-0.018845149	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.65750	-13.34694	0.31056
y	5.59659	-5.40496	0.19163
z	11.36531	-9.14430	2.22101
μ [Debye]			5.72106

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18663558	Eh
Final Single Point Energy	-2042.20548073
CPCM Dielectric	-0.01987452	Eh
Nuclear Repulsion	1710.58545767	Eh
Dispersion correction	-0.018845149	Eh

Report data

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