Terbufos_CONF166_octanol

Title:	Terbufos_CONF166_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391508
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_CONF166_octanol
S	2.124423	0.396959	-0.780181
S	-0.202093	-1.626129	-0.311276
S	-1.531877	0.946626	-2.113614
P	-1.390757	0.088399	-0.397000
O	-2.798137	-0.472867	0.112500
O	-0.837959	0.984676	0.809148
C	3.269808	-0.163560	0.549906
C	2.517445	-0.812133	1.702772
C	4.318814	-1.112605	-0.013397
C	3.930728	1.129310	1.021634
C	1.241000	-1.074749	-1.297210
C	-3.017760	-1.059882	1.415481
C	-0.685482	2.412962	0.741766
C	-3.301881	-2.535024	1.290267
C	-1.986942	3.131474	0.994087
H	3.211661	-1.003415	2.525279
H	1.719646	-0.170581	2.077054
H	2.076516	-1.768209	1.422303
H	5.018787	-1.401240	0.775182
H	4.891261	-0.646773	-0.816548
H	3.878797	-2.032856	-0.400981
H	3.202364	1.827897	1.437063
H	4.656252	0.902081	1.805442
H	4.465104	1.634228	0.214865
H	0.893483	-0.885314	-2.312237
H	1.896126	-1.945573	-1.341406
H	-2.168401	-0.879166	2.077279
H	-3.874847	-0.535835	1.838188
H	0.050059	2.652733	1.509044
H	-0.261908	2.691777	-0.224203
H	-2.437940	-3.092415	0.927655
H	-3.560983	-2.930994	2.273078
H	-4.141772	-2.725738	0.622201
H	-2.423062	2.849023	1.952806
H	-1.803887	4.206960	1.015224
H	-2.716809	2.935293	0.207687

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	1.842612
S1	C11	1.792674
S2	P4	2.088032
S2	C11	1.832649
S3	P4	1.924378
P4	O6	1.601153
P4	O5	1.598539
O5	C12	1.445884
O6	C13	1.437981
C7	C8	1.521774
C7	C10	1.526714
C7	C9	1.522633
C8	H17	1.090027
C8	H16	1.093180
C8	H18	1.089570
C9	H19	1.093220
C9	H21	1.091191
C9	H20	1.090755
C10	H22	1.091384
C10	H23	1.091958
C10	H24	1.091502
C11	H26	1.090632
C11	H25	1.089465
C12	C14	1.507464
C12	H27	1.091808
C12	H28	1.089910
C13	H29	1.089599
C13	H30	1.090985
C13	C15	1.507887
C14	H32	1.090799
C14	H31	1.090214
C14	H33	1.090000
C15	H35	1.091158
C15	H34	1.090468
C15	H36	1.090696

Solvation input


CPCM Dielectric	-0.01883339Eh
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	-2042.19634176	Eh
Nuclear Repulsion	1735.14201638	Eh
Electronic Energy	-3777.33835813	Eh
One Electron Energy	-6265.75914381	Eh
Two Electron Energy	2488.42078567	Eh
Potential Energy	-4079.15351326	Eh
Kinetic Energy	2036.95717151	Eh
Virial Ratio	2.00257206
Dispersion correction	-0.018319591	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.00754	-11.95466	1.05288
y	-0.39654	-0.17364	-0.57018
z	17.32600	-15.04925	2.27675
μ [Debye]			6.53854

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19634176	Eh
Final Single Point Energy	-2042.21466135
CPCM Dielectric	-0.01883339	Eh
Nuclear Repulsion	1735.14201638	Eh
Dispersion correction	-0.018319591	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License