Terbufos_CONF609_octanol

Title:	Terbufos_CONF609_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391232
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_CONF609_octanol
S	2.065306	-1.191428	-0.670398
S	-0.261207	0.331255	-1.818834
S	-3.327963	0.416222	-0.731383
P	-1.496164	0.410857	-0.139601
O	-1.023394	-0.742741	0.854880
O	-1.000935	1.628527	0.767671
C	3.175621	-0.819945	0.755597
C	2.365117	-0.374235	1.965264
C	3.861723	-2.150701	1.049849
C	4.209325	0.229512	0.370716
C	1.413489	0.439353	-1.106927
C	-1.232804	-2.129950	0.518669
C	-1.549539	2.955467	0.653126
C	-2.395354	-2.693930	1.295613
C	-1.128519	3.668769	-0.608121
H	1.658169	-1.143244	2.276230
H	3.035472	-0.176879	2.805815
H	1.805443	0.544233	1.781331
H	4.461372	-2.494462	0.205550
H	3.141717	-2.932968	1.297790
H	4.529643	-2.036415	1.906350
H	3.754286	1.196751	0.150848
H	4.906601	0.383586	1.198356
H	4.787789	-0.077864	-0.501235
H	1.406961	1.111565	-0.250292
H	2.015516	0.908323	-1.884990
H	-1.386855	-2.248348	-0.556987
H	-0.302363	-2.638124	0.765341
H	-2.637498	2.902720	0.727602
H	-1.179598	3.478190	1.533912
H	-2.490530	-3.757577	1.072812
H	-2.245698	-2.591291	2.370785
H	-3.333391	-2.209202	1.025998
H	-1.477856	4.700875	-0.555629
H	-0.043950	3.689559	-0.719604
H	-1.562925	3.220829	-1.501505

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	1.845064
S1	C11	1.809660
S2	P4	2.085972
S2	C11	1.822938
S3	P4	1.925025
P4	O6	1.597221
P4	O5	1.594770
O5	C12	1.442650
O6	C13	1.440436
C7	C9	1.525854
C7	C8	1.522783
C7	C10	1.522510
C8	H17	1.093092
C8	H16	1.089885
C8	H18	1.091169
C9	H20	1.091707
C9	H19	1.091142
C9	H21	1.092141
C10	H22	1.091308
C10	H23	1.093124
C10	H24	1.090596
C11	H26	1.089840
C11	H25	1.088915
C12	H28	1.088489
C12	H27	1.093062
C12	C14	1.507726
C13	H30	1.088981
C13	H29	1.091780
C13	C15	1.508907
C14	H32	1.090379
C14	H33	1.089755
C14	H31	1.090891
C15	H35	1.090482
C15	H34	1.090887
C15	H36	1.089722

Solvation input


CPCM Dielectric	-0.01776026Eh
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	-2042.19912286	Eh
Nuclear Repulsion	1728.10536174	Eh
Electronic Energy	-3770.30448460	Eh
One Electron Energy	-6251.23014824	Eh
Two Electron Energy	2480.92566364	Eh
Potential Energy	-4079.15408406	Eh
Kinetic Energy	2036.95496120	Eh
Virial Ratio	2.00257451
Dispersion correction	-0.019079327	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.27979	-17.27919	2.00060
y	-0.62885	1.33753	0.70868
z	13.20069	-12.14587	1.05482
μ [Debye]			6.02425

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19912286	Eh
Final Single Point Energy	-2042.21820219
CPCM Dielectric	-0.01776026	Eh
Nuclear Repulsion	1728.10536174	Eh
Dispersion correction	-0.019079327	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License