Terbufos_CONF578_octanol

Title:	Terbufos_CONF578_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391246
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_CONF578_octanol
S	2.069776	0.086514	1.040626
S	0.424949	-0.190365	-1.578994
S	-2.813496	-0.508739	-1.626203
P	-1.370340	0.392644	-0.724400
O	-1.256140	0.172246	0.855459
O	-1.303995	1.986003	-0.808283
C	3.390346	-1.165579	0.743668
C	4.637237	-0.507193	0.170713
C	3.682779	-1.714230	2.137518
C	2.899964	-2.281171	-0.167825
C	1.670118	0.723407	-0.588872
C	-1.368548	-1.138198	1.441827
C	-1.999487	2.886030	0.080666
C	-2.723356	-1.319337	2.078002
C	-3.499934	2.727587	0.057571
H	5.005685	0.289277	0.817907
H	5.432466	-1.249596	0.065910
H	4.465310	-0.085668	-0.820960
H	2.804670	-2.186866	2.581003
H	4.030202	-0.934164	2.817372
H	4.468559	-2.469850	2.074918
H	3.665105	-3.058753	-0.239480
H	1.987601	-2.741861	0.211494
H	2.704897	-1.929924	-1.181688
H	1.331882	1.751842	-0.467938
H	2.556680	0.767741	-1.222484
H	-1.179949	-1.911693	0.693182
H	-0.569506	-1.201175	2.179098
H	-1.606705	2.770296	1.091884
H	-1.717489	3.877655	-0.270434
H	-2.756948	-2.284903	2.584274
H	-2.920330	-0.546741	2.822240
H	-3.520799	-1.300350	1.335466
H	-3.938873	3.522540	0.662270
H	-3.900016	2.817725	-0.952194
H	-3.826356	1.776637	0.478437

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	1.843862
S1	C11	1.794609
S2	C11	1.834603
S2	P4	2.072026
S3	P4	1.925731
P4	O6	1.596944
P4	O5	1.599241
O5	C12	1.440044
O6	C13	1.443602
C7	C8	1.522001
C7	C9	1.526222
C7	C10	1.521788
C8	H16	1.090403
C8	H18	1.091173
C8	H17	1.092948
C9	H21	1.091939
C9	H19	1.091393
C9	H20	1.091516
C10	H23	1.090195
C10	H22	1.093256
C10	H24	1.090570
C11	H26	1.090606
C11	H25	1.089361
C12	C14	1.507659
C12	H28	1.089038
C12	H27	1.092856
C13	H29	1.090978
C13	H30	1.089089
C13	C15	1.508966
C14	H32	1.090685
C14	H31	1.090760
C14	H33	1.089787
C15	H35	1.089870
C15	H36	1.089947
C15	H34	1.090999

Solvation input


CPCM Dielectric	-0.01862869Eh
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	-2042.19854637	Eh
Nuclear Repulsion	1713.45444271	Eh
Electronic Energy	-3755.65298908	Eh
One Electron Energy	-6222.08432205	Eh
Two Electron Energy	2466.43133296	Eh
Potential Energy	-4079.15226340	Eh
Kinetic Energy	2036.95371703	Eh
Virial Ratio	2.00257484
Dispersion correction	-0.018422852	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.98129	-11.29783	1.68346
y	-4.43982	4.87619	0.43637
z	15.29996	-13.68253	1.61743
μ [Debye]			6.03674

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19854637	Eh
Final Single Point Energy	-2042.21696922
CPCM Dielectric	-0.01862869	Eh
Nuclear Repulsion	1713.45444271	Eh
Dispersion correction	-0.018422852	Eh

Report data

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