Terbufos_CONF129_octanol

Title:	Terbufos_CONF129_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391534
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_CONF129_octanol
S	2.147063	0.194568	-0.906925
S	-0.067492	-1.190537	0.728103
S	-1.800258	-0.494909	-2.120246
P	-1.525185	-0.062656	-0.266705
O	-2.748457	-0.252487	0.749266
O	-1.183807	1.480079	-0.074943
C	3.568182	0.122888	0.267284
C	4.498742	-1.022087	-0.108723
C	4.276444	1.460107	0.070302
C	3.098462	-0.011677	1.707894
C	1.215490	-1.301742	-0.567995
C	-3.475373	-1.495191	0.843440
C	-0.895804	2.079588	1.204682
C	-4.771941	-1.423740	0.078127
C	0.068525	3.217170	0.993009
H	4.013085	-1.995666	-0.023013
H	4.868620	-0.918854	-1.129044
H	5.361443	-1.036668	0.562105
H	5.165177	1.498869	0.703661
H	3.637507	2.301317	0.344529
H	4.602768	1.602485	-0.961624
H	2.398802	0.778509	1.981769
H	2.618329	-0.972041	1.899624
H	3.959286	0.054032	2.378394
H	0.733907	-1.613191	-1.495226
H	1.870447	-2.117446	-0.260658
H	-2.860521	-2.327623	0.491825
H	-3.655091	-1.650033	1.906996
H	-1.834101	2.430513	1.637045
H	-0.466620	1.339995	1.884666
H	-5.327473	-2.349684	0.232670
H	-5.396072	-0.598956	0.422627
H	-4.600450	-1.309585	-0.991704
H	-0.341979	3.976942	0.327197
H	0.276805	3.692571	1.952080
H	1.012420	2.862630	0.577690

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	1.844853
S1	C11	1.794894
S2	P4	2.094428
S2	C11	1.827096
S3	P4	1.923050
P4	O5	1.601445
P4	O6	1.591648
O5	C12	1.442771
O6	C13	1.442150
C7	C9	1.525972
C7	C10	1.521217
C7	C8	1.522593
C8	H16	1.091359
C8	H17	1.090193
C8	H18	1.092921
C9	H20	1.091364
C9	H21	1.091618
C9	H19	1.092013
C10	H24	1.093118
C10	H23	1.090682
C10	H22	1.090379
C11	H25	1.090266
C11	H26	1.090320
C12	H27	1.092986
C12	H28	1.089691
C12	C14	1.507282
C13	H30	1.092509
C13	H29	1.091095
C13	C15	1.506263
C14	H32	1.090178
C14	H33	1.089486
C14	H31	1.090812
C15	H34	1.090446
C15	H35	1.090506
C15	H36	1.090471

Solvation input


CPCM Dielectric	-0.01982674Eh
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	-2042.20021508	Eh
Nuclear Repulsion	1713.38344847	Eh
Electronic Energy	-3755.58366356	Eh
One Electron Energy	-6222.13896884	Eh
Two Electron Energy	2466.55530529	Eh
Potential Energy	-4079.15963743	Eh
Kinetic Energy	2036.95942234	Eh
Virial Ratio	2.00257285
Dispersion correction	-0.018078473	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.94856	-14.92959	1.01897
y	3.98840	-4.49394	-0.50554
z	12.29501	-9.88210	2.41291
μ [Debye]			6.78046

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.20021508	Eh
Final Single Point Energy	-2042.21829356
CPCM Dielectric	-0.01982674	Eh
Nuclear Repulsion	1713.38344847	Eh
Dispersion correction	-0.018078473	Eh

Report data

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