Terbufos_CONF130_octanol

Title:	Terbufos_CONF130_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391532
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_CONF130_octanol
S	1.766983	-0.985305	-0.971598
S	0.679075	1.408501	0.669758
S	-1.508484	0.717708	-1.835087
P	-1.190958	0.721979	0.067263
O	-1.333099	-0.668330	0.831921
O	-2.144568	1.649804	0.963368
C	3.084096	-1.596417	0.166208
C	3.003092	-3.114998	0.034822
C	4.447684	-1.103242	-0.295871
C	2.818191	-1.180149	1.605055
C	1.721723	0.789903	-0.701540
C	-2.196484	-1.739067	0.402004
C	-2.395449	3.021147	0.596180
C	-1.485841	-3.050842	0.613961
C	-3.765239	3.169443	-0.017226
H	2.041417	-3.501225	0.376901
H	3.155450	-3.444970	-0.994775
H	3.782202	-3.576404	0.645344
H	4.528222	-0.015654	-0.253862
H	4.662736	-1.418774	-1.317023
H	5.229512	-1.506705	0.352727
H	2.917632	-0.103714	1.747135
H	1.821683	-1.473906	1.935454
H	3.547812	-1.659194	2.263244
H	2.716837	1.190693	-0.505692
H	1.366203	1.245270	-1.625010
H	-3.115346	-1.685017	0.988498
H	-2.460349	-1.608998	-0.649349
H	-2.311359	3.597540	1.517578
H	-1.623679	3.385993	-0.086892
H	-0.584936	-3.114574	0.003098
H	-1.210075	-3.198462	1.658682
H	-2.147939	-3.867853	0.325544
H	-3.844622	2.616445	-0.953042
H	-4.547074	2.824292	0.660020
H	-3.950169	4.222736	-0.231742

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	1.796202
S1	C7	1.844681
S2	C11	1.830365
S2	P4	2.081186
S3	P4	1.928672
P4	O6	1.604131
P4	O5	1.593068
O5	C12	1.441090
O6	C13	1.441648
C7	C8	1.526405
C7	C9	1.521877
C7	C10	1.521271
C8	H16	1.091333
C8	H17	1.091863
C8	H18	1.092083
C9	H20	1.090211
C9	H19	1.091375
C9	H21	1.093031
C10	H22	1.090315
C10	H24	1.093181
C10	H23	1.090177
C11	H26	1.089289
C11	H25	1.090523
C12	H27	1.091423
C12	C14	1.506882
C12	H28	1.091735
C13	H29	1.090080
C13	C15	1.508172
C13	H30	1.093311
C14	H32	1.090541
C14	H31	1.090342
C14	H33	1.090443
C15	H36	1.090707
C15	H34	1.089890
C15	H35	1.090439

Solvation input


CPCM Dielectric	-0.01667382Eh
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	-2042.19844810	Eh
Nuclear Repulsion	1722.46915713	Eh
Electronic Energy	-3764.66760522	Eh
One Electron Energy	-6240.71829041	Eh
Two Electron Energy	2476.05068518	Eh
Potential Energy	-4079.16435019	Eh
Kinetic Energy	2036.96590209	Eh
Virial Ratio	2.00256879
Dispersion correction	-0.017738236	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.66540	-8.98756	0.67784
y	-11.44463	11.42845	-0.01618
z	5.71357	-4.76671	0.94686
μ [Debye]			2.96016

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.1984481	Eh
Final Single Point Energy	-2042.21618633
CPCM Dielectric	-0.01667382	Eh
Nuclear Repulsion	1722.46915713	Eh
Dispersion correction	-0.017738236	Eh

Report data

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