Terbufos_CONF634_octanol

Title:	Terbufos_CONF634_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391217
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_CONF634_octanol
S	2.777929	-1.707422	0.168818
S	0.254486	-0.901645	-1.301769
S	-2.582037	0.656336	-2.014737
P	-1.484846	-0.024902	-0.586426
O	-2.097741	-1.172253	0.342374
O	-1.021969	1.038818	0.527247
C	3.392077	-0.041327	0.678008
C	3.192588	0.980932	-0.432345
C	2.729335	0.422915	1.966169
C	4.882377	-0.272476	0.915057
C	0.991139	-1.598724	0.238559
C	-3.479718	-1.178624	0.761058
C	-0.566624	2.355685	0.160259
C	-3.797431	-0.118889	1.787099
C	-1.607985	3.385478	0.517989
H	3.672975	0.664866	-1.358802
H	2.138069	1.152510	-0.644809
H	3.630698	1.937875	-0.136504
H	1.672048	0.656003	1.831278
H	3.212261	1.340410	2.311126
H	2.817397	-0.320509	2.759416
H	5.060250	-0.982527	1.723998
H	5.386864	-0.641968	0.020154
H	5.356327	0.671742	1.190686
H	0.624001	-2.617793	0.350098
H	0.662314	-1.033495	1.108557
H	-4.120317	-1.079745	-0.117739
H	-3.631584	-2.174203	1.175366
H	0.358190	2.522795	0.712875
H	-0.326548	2.400520	-0.904674
H	-3.124236	-0.171401	2.642844
H	-3.760381	0.887831	1.371445
H	-4.812137	-0.282738	2.152523
H	-1.846156	3.358583	1.581876
H	-1.226086	4.381020	0.287935
H	-2.526195	3.238465	-0.050643

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	1.847248
S1	C11	1.791451
S2	P4	2.075011
S2	C11	1.844231
S3	P4	1.925613
P4	O5	1.598350
P4	O6	1.608112
O5	C12	1.444021
O6	C13	1.440888
C7	C8	1.522397
C7	C9	1.521219
C7	C10	1.526636
C8	H18	1.093253
C8	H17	1.089307
C8	H16	1.090409
C9	H20	1.092708
C9	H19	1.091046
C9	H21	1.090722
C10	H22	1.090961
C10	H23	1.091734
C10	H24	1.091855
C11	H25	1.088914
C11	H26	1.088350
C12	H28	1.088987
C12	C14	1.508887
C12	H27	1.091984
C13	H29	1.090225
C13	C15	1.507606
C13	H30	1.092579
C14	H33	1.090876
C14	H31	1.090068
C14	H32	1.089783
C15	H34	1.090552
C15	H35	1.090814
C15	H36	1.089984

Solvation input


CPCM Dielectric	-0.01782726Eh
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	-2042.19956989	Eh
Nuclear Repulsion	1704.96964032	Eh
Electronic Energy	-3747.16921021	Eh
One Electron Energy	-6204.59757909	Eh
Two Electron Energy	2457.42836888	Eh
Potential Energy	-4079.13888051	Eh
Kinetic Energy	2036.93931062	Eh
Virial Ratio	2.00258243
Dispersion correction	-0.019032904	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.12872	-9.67392	0.45479
y	13.40008	-12.51059	0.88950
z	18.03140	-15.79304	2.23836
μ [Debye]			6.23041

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19956989	Eh
Final Single Point Energy	-2042.21860279
CPCM Dielectric	-0.01782726	Eh
Nuclear Repulsion	1704.96964032	Eh
Dispersion correction	-0.019032904	Eh

Report data

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