Terbufos_CONF602_octanol

Title:	Terbufos_CONF602_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391237
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_CONF602_octanol
S	2.914873	0.191203	-0.559866
S	-0.013544	0.120299	-1.155315
S	-3.317965	0.228797	-1.098700
P	-1.734142	0.419058	-0.020430
O	-1.600450	-0.543805	1.253650
O	-1.514256	1.801843	0.754841
C	3.217900	-1.250039	0.553704
C	3.424865	-0.764311	1.982018
C	2.075114	-2.250197	0.483989
C	4.502292	-1.872653	0.016769
C	1.296354	0.781237	-0.046462
C	-2.302522	-1.798581	1.346059
C	-1.972215	3.063917	0.232367
C	-1.801094	-2.851390	0.387458
C	-1.199320	3.541985	-0.972807
H	4.261873	-0.069156	2.052012
H	2.539183	-0.266188	2.380329
H	3.636114	-1.613189	2.637195
H	1.148456	-1.837211	0.882253
H	2.321250	-3.128555	1.086166
H	1.888799	-2.583312	-0.536907
H	5.334588	-1.166252	0.027767
H	4.785344	-2.720943	0.643383
H	4.379906	-2.239963	-1.003153
H	1.094915	0.515333	0.990185
H	1.297411	1.866463	-0.124121
H	-2.154918	-2.117177	2.376998
H	-3.370051	-1.622061	1.201268
H	-3.037411	2.990526	0.003951
H	-1.855912	3.758840	1.062672
H	-1.970072	-2.576218	-0.653533
H	-0.741043	-3.060699	0.525581
H	-2.349561	-3.776108	0.573057
H	-1.545698	4.544523	-1.228063
H	-0.129303	3.604000	-0.773153
H	-1.357660	2.909305	-1.845844

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	1.846359
S1	C11	1.797589
S2	C11	1.839083
S2	P4	2.082709
S3	P4	1.925451
P4	O6	1.600465
P4	O5	1.602579
O5	C12	1.440801
O6	C13	1.440672
C7	C8	1.522776
C7	C9	1.520242
C7	C10	1.524995
C8	H16	1.090285
C8	H17	1.091426
C8	H18	1.092921
C9	H21	1.089912
C9	H20	1.093029
C9	H19	1.089893
C10	H23	1.091952
C10	H24	1.090933
C10	H22	1.091714
C11	H25	1.088999
C11	H26	1.088002
C12	H27	1.089094
C12	H28	1.091669
C12	C14	1.509554
C13	H29	1.091880
C13	H30	1.088968
C13	C15	1.509424
C14	H33	1.091039
C14	H32	1.089310
C14	H31	1.089925
C15	H35	1.090249
C15	H34	1.090970
C15	H36	1.089747

Solvation input


CPCM Dielectric	-0.01798836Eh
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	-2042.19738354	Eh
Nuclear Repulsion	1708.71907234	Eh
Electronic Energy	-3750.91645588	Eh
One Electron Energy	-6212.25831585	Eh
Two Electron Energy	2461.34185997	Eh
Potential Energy	-4079.15614184	Eh
Kinetic Energy	2036.95875830	Eh
Virial Ratio	2.00257179
Dispersion correction	-0.018773390	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.83184	-14.86688	0.96497
y	-8.48933	8.33434	-0.15498
z	9.80524	-8.16536	1.63988
μ [Debye]			4.85236

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19738354	Eh
Final Single Point Energy	-2042.21615693
CPCM Dielectric	-0.01798836	Eh
Nuclear Repulsion	1708.71907234	Eh
Dispersion correction	-0.018773390	Eh

Report data

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