Terbufos_CONF18_octanol

Title:	Terbufos_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391501
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_CONF18_octanol
S	2.041584	0.083908	-0.934848
S	-0.109396	-1.503880	0.647158
S	-1.693876	0.311650	-1.768375
P	-1.394705	0.044211	0.118955
O	-2.692950	-0.301222	0.996534
O	-0.785816	1.272542	0.938097
C	3.494344	-0.117252	0.184563
C	4.423257	-1.200066	-0.348746
C	4.185031	1.243849	0.131936
C	3.063460	-0.429099	1.611002
C	1.095879	-1.427825	-0.731675
C	-3.852206	-0.964823	0.461310
C	-1.322922	2.604070	0.779230
C	-3.626143	-2.433444	0.196760
C	-0.373601	3.463193	-0.016250
H	3.941971	-2.180015	-0.374515
H	4.771340	-0.970088	-1.356623
H	5.300087	-1.291217	0.297814
H	3.546464	2.036728	0.525287
H	4.478177	1.514907	-0.884593
H	5.093237	1.216900	0.738208
H	2.612263	-1.417981	1.698734
H	3.939341	-0.416692	2.265131
H	2.348718	0.302502	1.988473
H	0.550380	-1.593864	-1.660364
H	1.745750	-2.291741	-0.582875
H	-4.623378	-0.823419	1.217810
H	-4.175546	-0.450981	-0.446125
H	-2.307712	2.575042	0.306912
H	-1.455976	2.992908	1.788575
H	-2.912060	-2.600522	-0.610012
H	-3.276377	-2.956603	1.087005
H	-4.573167	-2.884159	-0.103898
H	-0.266334	3.097206	-1.037030
H	-0.760938	4.481800	-0.059841
H	0.613736	3.499336	0.445458

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	1.845009
S1	C11	1.794707
S2	P4	2.080289
S2	C11	1.832936
S3	P4	1.929518
P4	O6	1.597040
P4	O5	1.604652
O5	C12	1.438995
O6	C13	1.444537
C7	C9	1.527224
C7	C8	1.523084
C7	C10	1.522379
C8	H18	1.093243
C8	H16	1.092062
C8	H17	1.090811
C9	H20	1.092126
C9	H19	1.091398
C9	H21	1.092305
C10	H23	1.093255
C10	H22	1.090488
C10	H24	1.090220
C11	H25	1.089771
C11	H26	1.091249
C12	H27	1.089492
C12	C14	1.509284
C12	H28	1.091797
C13	H29	1.092583
C13	H30	1.089805
C13	C15	1.507346
C14	H31	1.090280
C14	H33	1.091052
C14	H32	1.090215
C15	H34	1.089699
C15	H35	1.090638
C15	H36	1.090557

Solvation input


CPCM Dielectric	-0.01736890Eh
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	-2042.19855477	Eh
Nuclear Repulsion	1726.56309027	Eh
Electronic Energy	-3768.76164504	Eh
One Electron Energy	-6249.07615679	Eh
Two Electron Energy	2480.31451176	Eh
Potential Energy	-4079.14591112	Eh
Kinetic Energy	2036.94735635	Eh
Virial Ratio	2.00257797
Dispersion correction	-0.017869506	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.31578	-14.04519	0.27059
y	2.24665	-2.55153	-0.30487
z	4.82012	-3.84234	0.97779
μ [Debye]			2.69267

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19855477	Eh
Final Single Point Energy	-2042.21642427
CPCM Dielectric	-0.0173689	Eh
Nuclear Repulsion	1726.56309027	Eh
Dispersion correction	-0.017869506	Eh

Report data

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