Terbufos_CONF24_octanol

Title:	Terbufos_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391458
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_CONF24_octanol
S	2.059807	-0.158564	-0.959541
S	-0.033929	-1.592174	0.823054
S	-1.526057	-0.076910	-1.829540
P	-1.236315	-0.062662	0.077047
O	-2.529319	-0.213741	1.009588
O	-0.596345	1.253259	0.709601
C	3.464352	-0.019688	0.228830
C	4.073589	1.343303	-0.093236
C	2.984888	-0.047447	1.672212
C	4.482714	-1.121842	-0.025346
C	1.216155	-1.680856	-0.514119
C	-3.529593	-1.217093	0.748669
C	-0.567662	2.516886	0.022349
C	-4.754289	-0.592115	0.127160
C	-1.901235	3.222086	0.071711
H	4.403586	1.410133	-1.131960
H	3.369264	2.156070	0.092894
H	4.947547	1.510764	0.539572
H	2.225303	0.711073	1.862189
H	3.829443	0.145862	2.338939
H	2.569200	-1.016188	1.949855
H	4.849386	-1.099713	-1.051775
H	5.340292	-0.997164	0.640689
H	4.071892	-2.114477	0.166035
H	0.716838	-2.036733	-1.414481
H	1.916906	-2.456542	-0.203815
H	-3.128974	-2.009243	0.109780
H	-3.763356	-1.665789	1.714607
H	0.200098	3.095271	0.534630
H	-0.238981	2.367024	-1.007361
H	-5.162202	0.198804	0.758048
H	-4.533383	-0.174681	-0.855285
H	-5.525768	-1.353025	0.004981
H	-2.669012	2.676808	-0.478162
H	-2.242886	3.366957	1.096919
H	-1.801717	4.205536	-0.389773

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	1.845063
S1	C11	1.796531
S2	P4	2.083666
S2	C11	1.832650
S3	P4	1.928530
P4	O6	1.594156
P4	O5	1.601348
O5	C12	1.440605
O6	C13	1.438712
C7	C8	1.527298
C7	C9	1.521186
C7	C10	1.521976
C8	H18	1.091921
C8	H16	1.091930
C8	H17	1.091471
C9	H20	1.093237
C9	H19	1.090144
C9	H21	1.090111
C10	H24	1.091204
C10	H23	1.092972
C10	H22	1.090181
C11	H26	1.090426
C11	H25	1.089320
C12	C14	1.508891
C12	H28	1.090417
C12	H27	1.093698
C13	H29	1.089227
C13	C15	1.509358
C13	H30	1.091234
C14	H32	1.090068
C14	H33	1.090455
C14	H31	1.090855
C15	H35	1.090305
C15	H36	1.090892
C15	H34	1.090491

Solvation input


CPCM Dielectric	-0.01641422Eh
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	-2042.19793820	Eh
Nuclear Repulsion	1734.33757820	Eh
Electronic Energy	-3776.53551641	Eh
One Electron Energy	-6264.47279000	Eh
Two Electron Energy	2487.93727360	Eh
Potential Energy	-4079.17037596	Eh
Kinetic Energy	2036.97243776	Eh
Virial Ratio	2.00256533
Dispersion correction	-0.018085823	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.65206	-9.03628	0.61578
y	7.14133	-7.25761	-0.11628
z	5.02473	-4.09133	0.93340
μ [Debye]			2.85761

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.1979382	Eh
Final Single Point Energy	-2042.21602403
CPCM Dielectric	-0.01641422	Eh
Nuclear Repulsion	1734.3375782	Eh
Dispersion correction	-0.018085823	Eh

Report data

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