Terbufos_CONF246_octanol

Title:	Terbufos_CONF246_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391451
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_CONF246_octanol
S	2.198475	0.305089	-1.080160
S	0.199190	-1.788358	0.053806
S	-1.710252	0.267407	-1.894338
P	-1.229906	-0.278121	-0.106605
O	-2.326365	-1.039046	0.771371
O	-0.760569	0.905038	0.865436
C	3.368228	0.111717	0.337441
C	4.020218	-1.261970	0.337638
C	4.418954	1.191905	0.089360
C	2.662471	0.376940	1.661953
C	1.364156	-1.273566	-1.251277
C	-3.587361	-0.421111	1.112490
C	-0.563709	2.269616	0.449261
C	-4.699029	-0.949817	0.241877
C	-1.827918	3.080213	0.590125
H	4.796973	-1.291775	1.105697
H	3.312917	-2.058471	0.573150
H	4.491078	-1.491218	-0.619481
H	5.125643	1.211899	0.922012
H	3.972791	2.186485	0.018518
H	4.983170	1.007696	-0.825908
H	2.216797	1.372155	1.683856
H	1.878200	-0.351962	1.860129
H	3.384885	0.320473	2.481021
H	0.819511	-1.218927	-2.195040
H	2.070378	-2.099415	-1.339190
H	-3.758170	-0.666905	2.160820
H	-3.522189	0.667496	1.041396
H	0.221132	2.656457	1.098466
H	-0.189092	2.298179	-0.574149
H	-5.650201	-0.552009	0.598504
H	-4.576575	-0.645717	-0.797644
H	-4.757250	-2.038047	0.283933
H	-2.612984	2.721901	-0.076325
H	-2.203501	3.070000	1.613980
H	-1.617068	4.117688	0.324477

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	1.848055
S1	C11	1.793745
S2	P4	2.085393
S2	C11	1.823567
S3	P4	1.929850
P4	O5	1.597520
P4	O6	1.601564
O5	C12	1.445101
O6	C13	1.440149
C7	C9	1.527212
C7	C10	1.524063
C7	C8	1.520561
C8	H17	1.090942
C8	H16	1.092772
C8	H18	1.091027
C9	H19	1.092300
C9	H21	1.090866
C9	H20	1.092369
C10	H24	1.093592
C10	H22	1.090669
C10	H23	1.088877
C11	H26	1.090186
C11	H25	1.091014
C12	H27	1.090223
C12	C14	1.507748
C12	H28	1.092871
C13	H29	1.089536
C13	C15	1.508355
C13	H30	1.090193
C14	H33	1.090598
C14	H32	1.089989
C14	H31	1.090946
C15	H35	1.090617
C15	H36	1.091504
C15	H34	1.090354

Solvation input


CPCM Dielectric	-0.01660195Eh
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	-2042.19705563	Eh
Nuclear Repulsion	1735.54152642	Eh
Electronic Energy	-3777.73858205	Eh
One Electron Energy	-6266.59309196	Eh
Two Electron Energy	2488.85450991	Eh
Potential Energy	-4079.15518628	Eh
Kinetic Energy	2036.95813065	Eh
Virial Ratio	2.00257194
Dispersion correction	-0.019018984	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.58030	-8.05789	0.52241
y	9.11828	-8.55776	0.56052
z	10.16592	-8.80014	1.36578
μ [Debye]			3.98053

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19705563	Eh
Final Single Point Energy	-2042.21607461
CPCM Dielectric	-0.01660195	Eh
Nuclear Repulsion	1735.54152642	Eh
Dispersion correction	-0.019018984	Eh

Report data

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