Terbufos_CONF557_octanol

Title:	Terbufos_CONF557_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391260
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_CONF557_octanol
S	2.532694	-1.845467	0.042551
S	-0.064760	-0.890359	-1.171180
S	-2.690727	1.045248	-1.724778
P	-1.495684	0.374682	-0.373228
O	-2.186843	-0.375943	0.868441
O	-0.581700	1.430780	0.405372
C	3.390760	-0.242092	0.365796
C	4.869391	-0.609262	0.261548
C	3.038950	0.805351	-0.681428
C	3.077820	0.268694	1.764780
C	0.794803	-1.519681	0.333390
C	-3.389989	-1.154270	0.740221
C	-1.148445	2.605751	1.026368
C	-3.173684	-2.464983	0.024064
C	-0.585218	3.841236	0.371511
H	5.477067	0.283108	0.426398
H	5.160418	-1.350076	1.008225
H	5.123344	-1.001483	-0.725152
H	1.989240	1.091864	-0.641355
H	3.253053	0.454228	-1.690931
H	3.631165	1.707441	-0.506957
H	3.309638	-0.473989	2.528684
H	3.676282	1.159403	1.970551
H	2.032834	0.561419	1.877407
H	0.336942	-2.470315	0.602986
H	0.653303	-0.838263	1.169434
H	-3.718459	-1.324148	1.765121
H	-4.154399	-0.556140	0.239142
H	-2.239119	2.595238	0.959257
H	-0.882817	2.559647	2.083208
H	-2.937318	-2.324906	-1.030788
H	-2.378496	-3.051263	0.486018
H	-4.092468	-3.050283	0.079576
H	-0.957837	4.726797	0.888570
H	0.504097	3.859680	0.422277
H	-0.886261	3.910155	-0.674253

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	1.847045
S1	C11	1.791923
S2	P4	2.069927
S2	C11	1.843536
S3	P4	1.924701
P4	O6	1.599040
P4	O5	1.607134
O5	C12	1.438678
O6	C13	1.444781
C7	C10	1.521838
C7	C8	1.527099
C7	C9	1.522362
C8	H18	1.091745
C8	H17	1.091343
C8	H16	1.092140
C9	H20	1.090057
C9	H19	1.088846
C9	H21	1.093126
C10	H23	1.092639
C10	H24	1.091040
C10	H22	1.090352
C11	H25	1.089047
C11	H26	1.087806
C12	H28	1.092320
C12	H27	1.089574
C12	C14	1.509184
C13	H30	1.090685
C13	H29	1.092787
C13	C15	1.507477
C14	H31	1.090047
C14	H33	1.090789
C14	H32	1.090619
C15	H34	1.091061
C15	H36	1.090412
C15	H35	1.090653

Solvation input


CPCM Dielectric	-0.01754975Eh
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	-2042.19968243	Eh
Nuclear Repulsion	1704.16393598	Eh
Electronic Energy	-3746.36361841	Eh
One Electron Energy	-6203.28065345	Eh
Two Electron Energy	2456.91703504	Eh
Potential Energy	-4079.14340433	Eh
Kinetic Energy	2036.94372190	Eh
Virial Ratio	2.00258032
Dispersion correction	-0.018555423	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.54709	-13.25670	0.29038
y	5.85082	-5.59093	0.25990
z	12.33067	-10.07403	2.25663
μ [Debye]			5.82081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19968243	Eh
Final Single Point Energy	-2042.21823785
CPCM Dielectric	-0.01754975	Eh
Nuclear Repulsion	1704.16393598	Eh
Dispersion correction	-0.018555423	Eh

Report data

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