Terbufos_CONF377_octanol

Title:	Terbufos_CONF377_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391356
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_CONF377_octanol
S	2.034884	0.123594	1.304335
S	-0.002729	-0.989812	-0.758996
S	-2.634870	0.463954	-2.010642
P	-1.681490	0.171790	-0.365754
O	-2.467108	-0.513633	0.844617
O	-1.180716	1.451308	0.449954
C	3.495112	-0.234546	0.225773
C	4.662386	0.420713	0.959447
C	3.738354	-1.729439	0.093751
C	3.320658	0.410462	-1.144136
C	0.807053	-1.114156	0.881177
C	-3.550443	-1.439344	0.636632
C	-0.402789	2.468546	-0.207844
C	-3.091038	-2.786232	0.136249
C	0.040319	3.467064	0.828277
H	4.496003	1.487413	1.122812
H	4.846871	-0.046667	1.927543
H	5.570163	0.321286	0.360455
H	2.961053	-2.230657	-0.485065
H	3.813125	-2.218363	1.066183
H	4.680003	-1.895737	-0.434553
H	4.215498	0.239523	-1.748590
H	2.471935	-0.003266	-1.687205
H	3.176174	1.488259	-1.061934
H	1.229458	-2.117266	0.921728
H	0.049151	-1.075308	1.663870
H	-4.021481	-1.530248	1.614282
H	-4.278298	-0.995899	-0.045993
H	0.461549	2.012699	-0.697265
H	-1.016612	2.945315	-0.975426
H	-2.697489	-2.736623	-0.878931
H	-2.330422	-3.220304	0.785501
H	-3.945738	-3.463962	0.124437
H	-0.809146	3.943756	1.318115
H	0.668940	3.000967	1.586580
H	0.624929	4.248167	0.341495

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	1.794062
S1	C7	1.850358
S2	P4	2.078989
S2	C11	1.833406
S3	P4	1.923525
P4	O5	1.597498
P4	O6	1.597911
O5	C12	1.440074
O6	C13	1.439667
C7	C9	1.520297
C7	C8	1.526490
C7	C10	1.524179
C8	H16	1.091888
C8	H18	1.092125
C8	H17	1.090728
C9	H21	1.092457
C9	H19	1.091075
C9	H20	1.090991
C10	H23	1.089232
C10	H22	1.093308
C10	H24	1.090541
C11	H25	1.089174
C11	H26	1.090199
C12	C14	1.508490
C12	H27	1.089009
C12	H28	1.091968
C13	C15	1.505633
C13	H30	1.092369
C13	H29	1.092890
C14	H32	1.090176
C14	H31	1.089923
C14	H33	1.090857
C15	H36	1.090343
C15	H34	1.090306
C15	H35	1.089695

Solvation input


CPCM Dielectric	-0.01689821Eh
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	-2042.20048806	Eh
Nuclear Repulsion	1715.86365714	Eh
Electronic Energy	-3758.06414521	Eh
One Electron Energy	-6226.76801752	Eh
Two Electron Energy	2468.70387232	Eh
Potential Energy	-4079.16662266	Eh
Kinetic Energy	2036.96613460	Eh
Virial Ratio	2.00256968
Dispersion correction	-0.018555336	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.45673	-19.08171	1.37502
y	-1.80321	0.95445	-0.84876
z	5.15556	-4.25863	0.89693
μ [Debye]			4.69756

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.20048806	Eh
Final Single Point Energy	-2042.2190434
CPCM Dielectric	-0.01689821	Eh
Nuclear Repulsion	1715.86365714	Eh
Dispersion correction	-0.018555336	Eh

Report data

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