Terbufos_CONF47_octanol

Title:	Terbufos_CONF47_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391308
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_CONF47_octanol
S	2.986772	-0.550764	1.010891
S	0.006294	-0.402495	1.257015
S	-0.947788	1.021533	-1.698230
P	-1.399646	0.649420	0.144115
O	-2.705863	-0.240922	0.400081
O	-1.673805	1.933284	1.055699
C	3.213710	-1.292945	-0.665118
C	4.386574	-2.250940	-0.480641
C	1.974389	-2.055389	-1.111749
C	3.576278	-0.211816	-1.673308
C	1.542594	0.500281	0.830108
C	-3.185287	-1.227537	-0.534472
C	-2.309634	3.120918	0.542233
C	-2.396240	-2.512208	-0.480943
C	-3.756278	2.907387	0.168627
H	4.617353	-2.728867	-1.434899
H	5.287930	-1.733867	-0.146302
H	4.158999	-3.040304	0.237394
H	2.180751	-2.556644	-2.061165
H	1.121755	-1.395163	-1.274009
H	1.683170	-2.815812	-0.387355
H	3.785517	-0.667293	-2.644636
H	2.764125	0.500592	-1.825857
H	4.462036	0.344510	-1.365851
H	1.656230	1.340792	1.512264
H	1.461856	0.896463	-0.182654
H	-4.221914	-1.397953	-0.248769
H	-3.180641	-0.806471	-1.541284
H	-2.222228	3.846391	1.349686
H	-1.736735	3.495067	-0.308754
H	-2.372716	-2.929265	0.525661
H	-2.873734	-3.244321	-1.133475
H	-1.371093	-2.382551	-0.828367
H	-4.196733	3.871759	-0.087605
H	-3.867343	2.257937	-0.700333
H	-4.330073	2.489205	0.995654

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	1.846981
S1	C11	1.795279
S2	C11	1.832341
S2	P4	2.078879
S3	P4	1.933101
P4	O5	1.601384
P4	O6	1.598266
O5	C12	1.441057
O6	C13	1.441666
C7	C10	1.522085
C7	C8	1.525581
C7	C9	1.522076
C8	H18	1.091082
C8	H17	1.091600
C8	H16	1.091916
C9	H19	1.093267
C9	H20	1.090510
C9	H21	1.089862
C10	H22	1.093032
C10	H23	1.091049
C10	H24	1.090227
C11	H26	1.090489
C11	H25	1.088443
C12	C14	1.508589
C12	H28	1.091324
C12	H27	1.088698
C13	H29	1.089005
C13	C15	1.509290
C13	H30	1.091961
C14	H31	1.089836
C14	H32	1.090774
C14	H33	1.090156
C15	H34	1.090719
C15	H35	1.090510
C15	H36	1.089996

Solvation input


CPCM Dielectric	-0.01513544Eh
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	-2042.19924805	Eh
Nuclear Repulsion	1703.16875919	Eh
Electronic Energy	-3745.36800724	Eh
One Electron Energy	-6201.61800977	Eh
Two Electron Energy	2456.25000252	Eh
Potential Energy	-4079.16220718	Eh
Kinetic Energy	2036.96295913	Eh
Virial Ratio	2.00257064
Dispersion correction	-0.018259552	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.30802	-4.94514	-0.63712
y	-7.21570	7.23468	0.01898
z	-10.53607	9.96991	-0.56616
μ [Debye]			2.16697

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19924805	Eh
Final Single Point Energy	-2042.2175076
CPCM Dielectric	-0.01513544	Eh
Nuclear Repulsion	1703.16875919	Eh
Dispersion correction	-0.018259552	Eh

Report data

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