Terbufos_CONF604_octanol

Title:	Terbufos_CONF604_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391236
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_CONF604_octanol
S	1.929563	0.514535	0.613819
S	0.125267	-0.587355	-1.683740
S	-3.147810	-0.131239	-1.523525
P	-1.475997	0.206331	-0.623796
O	-1.410915	-0.320122	0.887428
O	-1.011085	1.724000	-0.449499
C	3.155742	-0.833702	0.901704
C	2.599108	-2.187482	0.489567
C	4.456335	-0.537560	0.168021
C	3.386669	-0.795510	2.410152
C	1.560666	0.423527	-1.138961
C	-2.156890	-1.450572	1.361901
C	-1.791683	2.644503	0.342703
C	-1.623220	-2.768020	0.849959
C	-1.321421	4.041856	0.033257
H	3.318580	-2.971261	0.740346
H	1.665657	-2.414097	1.004959
H	2.416268	-2.249607	-0.583767
H	4.331345	-0.538826	-0.915990
H	5.196883	-1.305830	0.403315
H	4.870336	0.427390	0.459837
H	4.122296	-1.553517	2.686549
H	3.773222	0.171275	2.738911
H	2.471407	-1.003462	2.967057
H	1.411170	1.437745	-1.502050
H	2.402512	0.011907	-1.696872
H	-2.077123	-1.400161	2.447677
H	-3.209989	-1.330183	1.097874
H	-2.851383	2.528553	0.102499
H	-1.654016	2.411407	1.399945
H	-2.175172	-3.579618	1.325814
H	-1.751363	-2.873341	-0.227786
H	-0.567550	-2.897187	1.088956
H	-1.893505	4.750996	0.632452
H	-0.266819	4.172486	0.278171
H	-1.471372	4.292942	-1.017186

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	C11	1.793490
S1	C7	1.845030
S2	C11	1.838216
S2	P4	2.077851
S3	P4	1.928322
P4	O6	1.596822
P4	O5	1.601620
O5	C12	1.435103
O6	C13	1.443691
C7	C10	1.526500
C7	C8	1.520664
C7	C9	1.522345
C8	H16	1.093087
C8	H18	1.090567
C8	H17	1.090098
C9	H21	1.089808
C9	H19	1.091194
C9	H20	1.092709
C10	H23	1.091869
C10	H24	1.091371
C10	H22	1.091841
C11	H26	1.090596
C11	H25	1.087576
C12	H27	1.089869
C12	H28	1.092347
C12	C14	1.510814
C13	H30	1.091351
C13	C15	1.506486
C13	H29	1.092752
C14	H33	1.090066
C14	H32	1.090435
C14	H31	1.090771
C15	H35	1.090519
C15	H36	1.090394
C15	H34	1.090502

Solvation input


CPCM Dielectric	-0.01900805Eh
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	-2042.19803687	Eh
Nuclear Repulsion	1724.41203715	Eh
Electronic Energy	-3766.61007402	Eh
One Electron Energy	-6244.26041969	Eh
Two Electron Energy	2477.65034567	Eh
Potential Energy	-4079.15023440	Eh
Kinetic Energy	2036.95219753	Eh
Virial Ratio	2.00257534
Dispersion correction	-0.018155156	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.39120	-16.70970	1.68149
y	-3.87982	3.78433	-0.09550
z	14.33434	-12.87371	1.46063
μ [Debye]			5.66654

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19803687	Eh
Final Single Point Energy	-2042.21619203
CPCM Dielectric	-0.01900805	Eh
Nuclear Repulsion	1724.41203715	Eh
Dispersion correction	-0.018155156	Eh

Report data

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