Terbufos_CONF338_octanol

Title:	Terbufos_CONF338_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391381
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_CONF338_octanol
S	2.221525	0.349119	0.958709
S	0.103314	-0.980933	-0.844719
S	-2.545138	0.445902	-2.207676
P	-1.463609	0.359027	-0.617055
O	-2.226180	-0.030079	0.742119
O	-0.717432	1.694019	-0.158766
C	3.765940	-0.554780	0.510936
C	3.653264	-1.193270	-0.865913
C	4.834258	0.534348	0.499450
C	4.100535	-1.599406	1.567115
C	0.938380	-0.893835	0.789976
C	-3.321217	-0.961591	0.789531
C	-1.327196	2.994835	-0.284631
C	-2.882721	-2.401174	0.671512
C	-2.510506	3.199362	0.630371
H	2.921453	-2.002809	-0.888813
H	3.380507	-0.464814	-1.629487
H	4.615207	-1.630147	-1.146389
H	4.921495	1.030047	1.468308
H	4.630508	1.295841	-0.254946
H	5.805422	0.090346	0.270931
H	3.339794	-2.379278	1.635206
H	5.042691	-2.094028	1.316925
H	4.210720	-1.149004	2.554021
H	1.337440	-1.893015	0.965796
H	0.190066	-0.725819	1.563043
H	-3.794319	-0.781974	1.754126
H	-4.044622	-0.708538	0.011293
H	-0.527146	3.692364	-0.041904
H	-1.608026	3.157038	-1.327530
H	-2.125965	-2.656099	1.414169
H	-3.747395	-3.043654	0.843971
H	-2.491372	-2.635547	-0.318005
H	-3.367878	2.589857	0.344534
H	-2.259756	2.988735	1.670089
H	-2.819678	4.243638	0.568419

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	C11	1.794399
S1	C7	1.844655
S2	C11	1.837702
S2	P4	2.074264
S3	P4	1.925442
P4	O5	1.606322
P4	O6	1.596563
O5	C12	1.438426
O6	C13	1.442143
C7	C9	1.525659
C7	C8	1.521867
C7	C10	1.522732
C8	H18	1.093098
C8	H16	1.091524
C8	H17	1.089995
C9	H21	1.092025
C9	H20	1.091100
C9	H19	1.091794
C10	H23	1.093117
C10	H24	1.090406
C10	H22	1.091588
C11	H26	1.088961
C11	H25	1.090194
C12	H27	1.089280
C12	H28	1.092248
C12	C14	1.509505
C13	H30	1.092160
C13	H29	1.088826
C13	C15	1.509729
C14	H33	1.089600
C14	H31	1.090507
C14	H32	1.090955
C15	H34	1.090085
C15	H35	1.090070
C15	H36	1.090843

Solvation input


CPCM Dielectric	-0.01911978Eh
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	-2042.19944576	Eh
Nuclear Repulsion	1695.16825428	Eh
Electronic Energy	-3737.36770004	Eh
One Electron Energy	-6185.79712187	Eh
Two Electron Energy	2448.42942183	Eh
Potential Energy	-4079.14654001	Eh
Kinetic Energy	2036.94709425	Eh
Virial Ratio	2.00257854
Dispersion correction	-0.017453487	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.95285	-13.35050	0.60235
y	-4.35835	3.71986	-0.63848
z	11.65766	-9.92959	1.72807
μ [Debye]			4.92657

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19944576	Eh
Final Single Point Energy	-2042.21689925
CPCM Dielectric	-0.01911978	Eh
Nuclear Repulsion	1695.16825428	Eh
Dispersion correction	-0.017453487	Eh

Report data

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