Terbufos_CONF594_octanol

Title:	Terbufos_CONF594_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391239
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_CONF594_octanol
S	3.074872	-0.425331	-1.162955
S	0.584617	0.960822	-0.185547
S	-2.172569	-0.258108	-1.779572
P	-1.397830	0.332644	-0.115374
O	-1.363506	-0.751504	1.059212
O	-2.104992	1.571619	0.613427
C	3.451281	-1.213421	0.471588
C	4.796629	-1.900113	0.251286
C	3.585394	-0.145796	1.550577
C	2.397619	-2.239823	0.854773
C	1.287757	-0.349575	-1.262920
C	-2.394235	-1.747217	1.221572
C	-2.488757	2.763265	-0.102036
C	-3.706848	-1.164638	1.685824
C	-3.685926	3.368574	0.582906
H	5.142552	-2.334514	1.191751
H	4.725742	-2.702040	-0.484271
H	5.564385	-1.199292	-0.083741
H	3.880291	-0.609059	2.496021
H	2.646851	0.381607	1.720039
H	4.345101	0.591892	1.289675
H	2.721359	-2.762510	1.757849
H	1.434029	-1.782167	1.082867
H	2.250472	-2.989132	0.075504
H	1.050205	-0.111037	-2.298867
H	0.834173	-1.310447	-1.028381
H	-2.516095	-2.295764	0.285398
H	-1.992312	-2.436084	1.962941
H	-1.643529	3.454416	-0.102493
H	-2.723197	2.515742	-1.140004
H	-3.587228	-0.578027	2.596886
H	-4.172398	-0.538041	0.924300
H	-4.397062	-1.980772	1.903097
H	-4.541532	2.693168	0.559595
H	-3.470845	3.626543	1.620212
H	-3.967819	4.285054	0.063407

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	1.853241
S1	C11	1.791511
S2	C11	1.836377
S2	P4	2.080776
S3	P4	1.928410
P4	O6	1.601964
P4	O5	1.598814
O5	C12	1.442292
O6	C13	1.441937
C7	C9	1.523820
C7	C10	1.520045
C7	C8	1.526447
C8	H17	1.090484
C8	H16	1.092173
C8	H18	1.092173
C9	H21	1.090600
C9	H19	1.093362
C9	H20	1.089832
C10	H22	1.092500
C10	H23	1.090863
C10	H24	1.091044
C11	H25	1.089274
C11	H26	1.088128
C12	H28	1.088902
C12	C14	1.509265
C12	H27	1.091868
C13	H29	1.091833
C13	H30	1.092523
C13	C15	1.506240
C14	H31	1.090163
C14	H33	1.090723
C14	H32	1.090541
C15	H34	1.090311
C15	H35	1.090326
C15	H36	1.090540

Solvation input


CPCM Dielectric	-0.01548030Eh
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	-2042.19942631	Eh
Nuclear Repulsion	1680.74411287	Eh
Electronic Energy	-3722.94353918	Eh
One Electron Energy	-6156.62247616	Eh
Two Electron Energy	2433.67893698	Eh
Potential Energy	-4079.15153971	Eh
Kinetic Energy	2036.95211340	Eh
Virial Ratio	2.00257606
Dispersion correction	-0.017101180	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.32718	-3.64291	-0.31573
y	-5.64752	5.27597	-0.37155
z	13.68735	-12.38596	1.30139
μ [Debye]			3.53243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19942631	Eh
Final Single Point Energy	-2042.21652749
CPCM Dielectric	-0.0154803	Eh
Nuclear Repulsion	1680.74411287	Eh
Dispersion correction	-0.017101180	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License