Terbufos_CONF218_octanol

Title:	Terbufos_CONF218_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391480
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_CONF218_octanol
S	2.094807	0.071632	-0.948530
S	0.062656	-1.676689	0.601225
S	-1.588473	-0.016439	-1.883795
P	-1.288229	-0.203579	0.013635
O	-2.486073	-0.745157	0.923110
O	-0.862555	1.144073	0.768536
C	3.506704	0.062757	0.237120
C	4.114245	1.454339	0.079538
C	3.037694	-0.141736	1.669659
C	4.522637	-0.999999	-0.158140
C	1.296490	-1.522504	-0.736739
C	-3.759483	-0.067672	0.972926
C	-0.554196	2.386029	0.113475
C	-4.780230	-0.779094	0.121676
C	-1.766059	3.281253	0.057740
H	4.989331	1.545411	0.726221
H	4.440247	1.644474	-0.944569
H	3.409700	2.237648	0.363966
H	2.630711	-1.139600	1.832051
H	2.275343	0.583844	1.953817
H	3.886168	-0.022740	2.348622
H	4.876927	-0.856686	-1.179675
H	5.388078	-0.951923	0.508211
H	4.116523	-2.009932	-0.079305
H	0.804594	-1.758283	-1.679743
H	2.022891	-2.314094	-0.548091
H	-4.052552	-0.072396	2.022277
H	-3.658580	0.976587	0.668994
H	0.243466	2.836247	0.704446
H	-0.160757	2.197991	-0.885880
H	-4.516456	-0.743216	-0.934857
H	-4.892111	-1.821824	0.418922
H	-5.748707	-0.291808	0.244189
H	-1.483620	4.241499	-0.376196
H	-2.550269	2.853260	-0.567850
H	-2.174457	3.471716	1.050757

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	1.843718
S1	C11	1.795393
S2	P4	2.083316
S2	C11	1.826545
S3	P4	1.930132
P4	O5	1.598525
P4	O6	1.602261
O5	C12	1.443274
O6	C13	1.437583
C7	C9	1.521169
C7	C8	1.526577
C7	C10	1.522432
C8	H18	1.091263
C8	H17	1.091432
C8	H16	1.091910
C9	H21	1.093188
C9	H20	1.090134
C9	H19	1.089834
C10	H24	1.091379
C10	H23	1.093308
C10	H22	1.090685
C11	H26	1.090808
C11	H25	1.089408
C12	H27	1.089518
C12	C14	1.507538
C12	H28	1.092260
C13	H29	1.090049
C13	H30	1.090350
C13	C15	1.507695
C14	H32	1.090027
C14	H31	1.089553
C14	H33	1.091057
C15	H34	1.090937
C15	H35	1.090654
C15	H36	1.090481

Solvation input


CPCM Dielectric	-0.01732933Eh
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	-2042.19768220	Eh
Nuclear Repulsion	1726.51061824	Eh
Electronic Energy	-3768.70830044	Eh
One Electron Energy	-6248.64332999	Eh
Two Electron Energy	2479.93502955	Eh
Potential Energy	-4079.17034148	Eh
Kinetic Energy	2036.97265928	Eh
Virial Ratio	2.00256509
Dispersion correction	-0.018248056	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.18192	-9.52572	0.65620
y	9.99644	-9.26967	0.72677
z	6.02723	-4.93617	1.09107
μ [Debye]			3.72633

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.1976822	Eh
Final Single Point Energy	-2042.21593026
CPCM Dielectric	-0.01732933	Eh
Nuclear Repulsion	1726.51061824	Eh
Dispersion correction	-0.018248056	Eh

Report data

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