Terbufos_CONF289_octanol

Title:	Terbufos_CONF289_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391415
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_CONF289_octanol
S	2.917863	-0.345607	0.889741
S	-0.043398	-0.344548	1.306451
S	-1.233037	0.769444	-1.697872
P	-1.594935	0.450962	0.173959
O	-2.780070	-0.578758	0.494777
O	-2.024586	1.726425	1.037327
C	3.112997	-1.254911	-0.706468
C	4.309827	-2.169821	-0.464992
C	1.876302	-2.077906	-1.034688
C	3.422212	-0.273432	-1.828738
C	1.401289	0.590224	0.668436
C	-3.169716	-1.636353	-0.400720
C	-3.112153	2.576135	0.605878
C	-2.189274	-2.783290	-0.416466
C	-2.590430	3.859281	0.011298
H	4.111479	-2.899463	0.321546
H	4.535315	-2.721454	-1.380089
H	5.205958	-1.608803	-0.192686
H	1.623066	-2.768060	-0.229999
H	2.064366	-2.666178	-1.936783
H	1.005849	-1.451774	-1.235072
H	2.609233	0.435719	-1.994067
H	4.330606	0.294738	-1.626213
H	3.567785	-0.815684	-2.766561
H	1.492427	1.519381	1.228160
H	1.235778	0.840558	-0.379942
H	-4.142040	-1.963413	-0.034590
H	-3.310004	-1.228968	-1.403953
H	-3.757361	2.053409	-0.104152
H	-3.703625	2.769017	1.500642
H	-2.597759	-3.584434	-1.033909
H	-1.228037	-2.497536	-0.844604
H	-2.020970	-3.185045	0.582926
H	-1.936495	4.386416	0.706458
H	-2.044724	3.678956	-0.914246
H	-3.431998	4.514794	-0.216752

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	1.847375
S1	C11	1.795760
S2	C11	1.835206
S2	P4	2.079096
S3	P4	1.932913
P4	O5	1.602433
P4	O6	1.599003
O5	C12	1.439530
O6	C13	1.446014
C7	C10	1.522631
C7	C8	1.525704
C7	C9	1.521336
C8	H16	1.091037
C8	H18	1.091761
C8	H17	1.092038
C9	H20	1.093255
C9	H21	1.090818
C9	H19	1.089938
C10	H24	1.093042
C10	H22	1.091404
C10	H23	1.090419
C11	H26	1.090485
C11	H25	1.088545
C12	H27	1.089235
C12	C14	1.508966
C12	H28	1.091842
C13	H30	1.089791
C13	C15	1.507377
C13	H29	1.092556
C14	H32	1.090383
C14	H31	1.090838
C14	H33	1.090192
C15	H35	1.089470
C15	H36	1.090844
C15	H34	1.090298

Solvation input


CPCM Dielectric	-0.01530044Eh
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	-2042.19867502	Eh
Nuclear Repulsion	1700.32954461	Eh
Electronic Energy	-3742.52821963	Eh
One Electron Energy	-6195.92152029	Eh
Two Electron Energy	2453.39330066	Eh
Potential Energy	-4079.15048971	Eh
Kinetic Energy	2036.95181469	Eh
Virial Ratio	2.00257584
Dispersion correction	-0.018131654	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.85345	-7.59651	-0.74306
y	-6.19929	5.94841	-0.25088
z	-10.77630	10.22943	-0.54688
μ [Debye]			2.43025

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19867502	Eh
Final Single Point Energy	-2042.21680668
CPCM Dielectric	-0.01530044	Eh
Nuclear Repulsion	1700.32954461	Eh
Dispersion correction	-0.018131654	Eh

Report data

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