Terbufos_CONF73_octanol

Title:	Terbufos_CONF73_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391198
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_CONF73_octanol
S	2.114414	-0.366305	-0.870073
S	-0.089279	-0.563572	1.284754
S	-1.452805	-0.080221	-1.791393
P	-1.644458	0.211616	0.103744
O	-2.959475	-0.356570	0.816821
O	-1.835135	1.718296	0.595246
C	3.657563	-0.403944	0.139814
C	4.569001	0.609832	-0.545705
C	3.391311	0.020475	1.576425
C	4.286116	-1.790386	0.090735
C	0.974965	-1.399903	0.053742
C	-3.267902	-1.762769	0.772041
C	-1.250924	2.843531	-0.085204
C	-4.357698	-2.043687	-0.232082
C	0.217776	3.008342	0.216710
H	5.539489	0.626039	-0.045335
H	4.745343	0.357321	-1.593235
H	4.156606	1.619258	-0.503850
H	2.757108	-0.690394	2.108448
H	2.919895	1.002242	1.629013
H	4.337029	0.072180	2.122251
H	4.505069	-2.094812	-0.933257
H	5.225138	-1.793961	0.650309
H	3.645067	-2.551719	0.538941
H	0.336707	-1.917338	-0.659888
H	1.508261	-2.166872	0.616137
H	-2.373541	-2.351247	0.548949
H	-3.583759	-2.031247	1.780000
H	-1.422134	2.748237	-1.159718
H	-1.820026	3.703131	0.266445
H	-5.266258	-1.485361	-0.004811
H	-4.041661	-1.798797	-1.245806
H	-4.603822	-3.106124	-0.204683
H	0.815137	2.189739	-0.186853
H	0.567681	3.933033	-0.244566
H	0.403225	3.077836	1.288998

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	1.844613
S1	C11	1.794465
S2	P4	2.101019
S2	C11	1.829605
S3	P4	1.927030
P4	O5	1.600182
P4	O6	1.596251
O5	C12	1.440322
O6	C13	1.438912
C7	C10	1.523059
C7	C9	1.521471
C7	C8	1.525909
C8	H16	1.092007
C8	H17	1.091869
C8	H18	1.091221
C9	H21	1.093152
C9	H20	1.090351
C9	H19	1.091145
C10	H24	1.091540
C10	H22	1.090493
C10	H23	1.093114
C11	H26	1.090383
C11	H25	1.088292
C12	H27	1.093599
C12	H28	1.089875
C12	C14	1.508255
C13	C15	1.508441
C13	H29	1.092234
C13	H30	1.089241
C14	H31	1.090349
C14	H32	1.089719
C14	H33	1.090917
C15	H35	1.090992
C15	H36	1.090423
C15	H34	1.090786

Solvation input


CPCM Dielectric	-0.01758067Eh
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	-2042.19720403	Eh
Nuclear Repulsion	1711.54622099	Eh
Electronic Energy	-3753.74342502	Eh
One Electron Energy	-6218.59866604	Eh
Two Electron Energy	2464.85524102	Eh
Potential Energy	-4079.15668185	Eh
Kinetic Energy	2036.95947782	Eh
Virial Ratio	2.00257135
Dispersion correction	-0.017771417	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.08203	-17.02162	1.06041
y	-1.47986	0.86632	-0.61353
z	3.76902	-2.67839	1.09063
μ [Debye]			4.16914

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19720403	Eh
Final Single Point Energy	-2042.21497545
CPCM Dielectric	-0.01758067	Eh
Nuclear Repulsion	1711.54622099	Eh
Dispersion correction	-0.017771417	Eh

Report data

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