Terbufos_CONF591_octanol

Title:	Terbufos_CONF591_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391242
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_CONF591_octanol
S	3.202040	0.548808	0.100270
S	0.517388	0.624939	-1.302630
S	-2.615630	-0.200545	-1.933620
P	-1.346547	0.154551	-0.530197
O	-1.034717	-1.037428	0.488015
O	-1.697356	1.325630	0.509679
C	3.241066	-1.223522	0.620975
C	2.552809	-2.122155	-0.397388
C	4.733499	-1.540950	0.672315
C	2.624078	-1.400459	2.000876
C	1.481246	1.039417	0.214455
C	-2.044316	-1.968907	0.929074
C	-2.121745	2.623339	0.047681
C	-3.050406	-1.350181	1.868069
C	-3.604920	2.797122	0.255791
H	1.480565	-1.939155	-0.447051
H	2.964089	-1.986639	-1.397924
H	2.693762	-3.168857	-0.114901
H	4.871047	-2.585432	0.959641
H	5.257453	-0.924580	1.404687
H	5.214602	-1.401993	-0.297786
H	1.551000	-1.205474	2.005295
H	2.756632	-2.434152	2.329497
H	3.093213	-0.751237	2.740716
H	1.007608	0.616180	1.097204
H	1.472139	2.122484	0.325717
H	-2.536126	-2.403615	0.056412
H	-1.485122	-2.759737	1.426383
H	-1.553598	3.349457	0.629056
H	-1.855623	2.767098	-1.002813
H	-2.566189	-0.873634	2.720609
H	-3.686210	-0.617345	1.370314
H	-3.699616	-2.138644	2.251186
H	-3.879730	2.660654	1.302212
H	-3.894656	3.807348	-0.035882
H	-4.176825	2.094533	-0.350253

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	1.847650
S1	C11	1.793005
S2	C11	1.844549
S2	P4	2.071756
S3	P4	1.925165
P4	O6	1.604941
P4	O5	1.598377
O5	C12	1.442732
O6	C13	1.441387
C7	C10	1.521876
C7	C9	1.526680
C7	C8	1.522597
C8	H18	1.093276
C8	H17	1.090224
C8	H16	1.088881
C9	H19	1.091979
C9	H21	1.091726
C9	H20	1.091242
C10	H24	1.090385
C10	H22	1.090658
C10	H23	1.092741
C11	H25	1.087524
C11	H26	1.088805
C12	H27	1.091965
C12	H28	1.088773
C12	C14	1.508891
C13	C15	1.507753
C13	H30	1.093172
C13	H29	1.089970
C14	H32	1.090438
C14	H31	1.090132
C14	H33	1.090837
C15	H34	1.090477
C15	H35	1.090677
C15	H36	1.089952

Solvation input


CPCM Dielectric	-0.01725485Eh
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	-2042.19989427	Eh
Nuclear Repulsion	1702.84789053	Eh
Electronic Energy	-3745.04778480	Eh
One Electron Energy	-6200.59909180	Eh
Two Electron Energy	2455.55130700	Eh
Potential Energy	-4079.14921417	Eh
Kinetic Energy	2036.94931989	Eh
Virial Ratio	2.00257767
Dispersion correction	-0.018579066	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.05000	-3.99255	0.05745
y	-7.12743	7.08763	-0.03980
z	17.10569	-14.94940	2.15629
μ [Debye]			5.48373

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19989427	Eh
Final Single Point Energy	-2042.21847334
CPCM Dielectric	-0.01725485	Eh
Nuclear Repulsion	1702.84789053	Eh
Dispersion correction	-0.018579066	Eh

Report data

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