Terbufos_CONF549_octanol

Title:	Terbufos_CONF549_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391268
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_CONF549_octanol
S	1.862050	0.248640	1.303221
S	0.001835	-1.092615	-0.804313
S	-2.625218	0.260576	-2.167608
P	-1.650038	0.137863	-0.514276
O	-2.413516	-0.410411	0.778553
O	-1.148608	1.499213	0.150166
C	3.456983	-0.070720	0.430181
C	3.356279	0.300742	-1.043292
C	4.437475	0.865087	1.133255
C	3.907484	-1.514137	0.595530
C	0.779966	-1.108311	0.856878
C	-3.070073	-1.694563	0.747657
C	-0.387803	2.443242	-0.626141
C	-4.565258	-1.524964	0.713330
C	-0.083934	3.632136	0.245685
H	4.330403	0.177639	-1.524101
H	2.644884	-0.327496	-1.578328
H	3.050676	1.339577	-1.172217
H	4.562110	0.606884	2.185552
H	4.119921	1.908056	1.074019
H	5.416114	0.795123	0.653930
H	3.919062	-1.820780	1.641861
H	3.282354	-2.213865	0.039643
H	4.922129	-1.623146	0.205855
H	1.297368	-2.064773	0.919452
H	-0.003401	-1.143311	1.614331
H	-2.727166	-2.286774	-0.104607
H	-2.752691	-2.214623	1.650509
H	0.535068	1.969828	-0.969711
H	-0.967399	2.739983	-1.503479
H	-5.035778	-2.507240	0.755165
H	-4.922872	-0.948532	1.566632
H	-4.890688	-1.034680	-0.203199
H	0.511772	3.348992	1.113718
H	0.488981	4.358277	-0.331936
H	-0.995284	4.123066	0.588948

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	C11	1.792050
S1	C7	1.846077
S2	P4	2.080116
S2	C11	1.834473
S3	P4	1.923419
P4	O5	1.598409
P4	O6	1.595678
O5	C12	1.442591
O6	C13	1.439676
C7	C10	1.521100
C7	C8	1.522908
C7	C9	1.526896
C8	H16	1.093275
C8	H18	1.090501
C8	H17	1.089509
C9	H20	1.091849
C9	H19	1.090657
C9	H21	1.091962
C10	H22	1.090400
C10	H24	1.092353
C10	H23	1.090604
C11	H25	1.089238
C11	H26	1.090240
C12	H28	1.089190
C12	H27	1.093002
C12	C14	1.505165
C13	H30	1.092570
C13	C15	1.505286
C13	H29	1.092635
C14	H33	1.089178
C14	H32	1.090085
C14	H31	1.089957
C15	H34	1.090191
C15	H35	1.090485
C15	H36	1.090596

Solvation input


CPCM Dielectric	-0.01861403Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2042.20171316	Eh
Nuclear Repulsion	1709.10985450	Eh
Electronic Energy	-3751.31156766	Eh
One Electron Energy	-6213.20859362	Eh
Two Electron Energy	2461.89702596	Eh
Potential Energy	-4079.17251590	Eh
Kinetic Energy	2036.97080274	Eh
Virial Ratio	2.00256798
Dispersion correction	-0.018239022	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.59105	-16.88175	1.70930
y	1.45521	-2.29125	-0.83604
z	7.46386	-6.39038	1.07348
μ [Debye]			5.55312

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.20171316	Eh
Final Single Point Energy	-2042.21995218
CPCM Dielectric	-0.01861403	Eh
Nuclear Repulsion	1709.1098545	Eh
Dispersion correction	-0.018239022	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License