Terbufos_CONF457_octanol

Title:	Terbufos_CONF457_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391314
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_CONF457_octanol
S	3.172610	-0.018549	-0.192323
S	0.533028	1.357156	0.573849
S	-1.481464	0.391635	-2.023091
P	-1.281356	0.603519	-0.114596
O	-1.465538	-0.714758	0.765902
O	-2.332750	1.578693	0.598177
C	2.627109	-1.764471	0.068033
C	1.938319	-1.920081	1.417557
C	1.731607	-2.244075	-1.063138
C	3.936795	-2.549152	0.064796
C	1.730831	0.892467	-0.740369
C	-2.565181	-1.626120	0.540904
C	-2.587468	2.912850	0.119900
C	-2.057219	-2.916793	-0.046511
C	-4.016596	3.270155	0.434778
H	2.584298	-1.594330	2.233563
H	1.014226	-1.348860	1.474515
H	1.690207	-2.971259	1.587308
H	1.526824	-3.309674	-0.935845
H	2.201980	-2.110985	-2.038277
H	0.767422	-1.735640	-1.079613
H	4.624221	-2.201004	0.838449
H	3.729293	-3.602586	0.264512
H	4.447025	-2.484707	-0.897187
H	2.115843	1.827148	-1.147272
H	1.197093	0.395339	-1.550388
H	-3.022731	-1.787760	1.516433
H	-3.318923	-1.174228	-0.106771
H	-1.892657	3.593870	0.614866
H	-2.405271	2.968238	-0.956115
H	-2.883404	-3.624587	-0.122751
H	-1.648278	-2.768824	-1.045567
H	-1.291110	-3.367720	0.584496
H	-4.219730	3.212406	1.504534
H	-4.208353	4.294566	0.114802
H	-4.715305	2.618228	-0.089629

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	1.847593
S1	C11	1.791377
S2	C11	1.837889
S2	P4	2.081806
S3	P4	1.930619
P4	O6	1.601387
P4	O5	1.595949
O5	C12	1.445828
O6	C13	1.440002
C7	C8	1.523109
C7	C10	1.526765
C7	C9	1.520359
C8	H16	1.090536
C8	H17	1.087881
C8	H18	1.093321
C9	H20	1.090807
C9	H19	1.092539
C9	H21	1.090151
C10	H23	1.092093
C10	H22	1.091925
C10	H24	1.090825
C11	H25	1.089694
C11	H26	1.090020
C12	C14	1.506293
C12	H27	1.089558
C12	H28	1.091703
C13	C15	1.506394
C13	H30	1.092736
C13	H29	1.091578
C14	H33	1.090150
C14	H32	1.089606
C14	H31	1.090581
C15	H34	1.090402
C15	H35	1.090217
C15	H36	1.090049

Solvation input


CPCM Dielectric	-0.01475268Eh
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	-2042.19833665	Eh
Nuclear Repulsion	1712.33999609	Eh
Electronic Energy	-3754.53833275	Eh
One Electron Energy	-6219.83822111	Eh
Two Electron Energy	2465.29988837	Eh
Potential Energy	-4079.15782742	Eh
Kinetic Energy	2036.95949076	Eh
Virial Ratio	2.00257189
Dispersion correction	-0.018980248	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.89214	0.04611	-0.84602
y	-14.89447	14.45984	-0.43463
z	2.44877	-2.06423	0.38453
μ [Debye]			2.60770

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19833665	Eh
Final Single Point Energy	-2042.2173169
CPCM Dielectric	-0.01475268	Eh
Nuclear Repulsion	1712.33999609	Eh
Dispersion correction	-0.018980248	Eh

Report data

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