Terbufos_CONF244_octanol

Title:	Terbufos_CONF244_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391453
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_CONF244_octanol
S	1.780440	-1.352461	-0.738519
S	0.858111	1.454910	0.192987
S	-1.602008	0.196938	-1.789616
P	-1.100814	0.788995	-0.023197
O	-1.264229	-0.256212	1.170002
O	-1.910895	2.038311	0.571362
C	3.278261	-1.603370	0.308122
C	4.537500	-1.276993	-0.482151
C	3.214160	-0.779767	1.585781
C	3.239844	-3.092234	0.641981
C	1.731517	0.416396	-1.034861
C	-2.385761	-1.165018	1.237557
C	-2.204318	3.193836	-0.238585
C	-1.938447	-2.569684	0.925056
C	-3.652154	3.190830	-0.658433
H	4.581679	-0.225823	-0.772062
H	5.422314	-1.476976	0.127753
H	4.610230	-1.880657	-1.387254
H	3.272397	0.291430	1.390184
H	4.062174	-1.035152	2.226662
H	2.298609	-0.971388	2.145734
H	4.114364	-3.354392	1.241222
H	2.351802	-3.355535	1.219078
H	3.259557	-3.713637	-0.255276
H	2.734087	0.840183	-1.102206
H	1.252191	0.570070	-2.000856
H	-2.769345	-1.089206	2.254958
H	-3.182716	-0.850241	0.560586
H	-1.975020	4.060355	0.381409
H	-1.546822	3.232519	-1.110696
H	-2.778373	-3.252695	1.059514
H	-1.593569	-2.659704	-0.104701
H	-1.136345	-2.891758	1.590274
H	-3.879410	2.338753	-1.299210
H	-4.318638	3.166899	0.204348
H	-3.866544	4.100929	-1.220308

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	1.844419
S1	C11	1.794176
S2	C11	1.830016
S2	P4	2.080280
S3	P4	1.929239
P4	O6	1.603285
P4	O5	1.594643
O5	C12	1.445104
O6	C13	1.441301
C7	C8	1.522083
C7	C10	1.526320
C7	C9	1.521461
C8	H16	1.091310
C8	H18	1.090372
C8	H17	1.093102
C9	H19	1.090464
C9	H20	1.093196
C9	H21	1.090183
C10	H22	1.092063
C10	H23	1.091323
C10	H24	1.091605
C11	H25	1.090540
C11	H26	1.089273
C12	H27	1.089949
C12	H28	1.092022
C12	C14	1.506928
C13	H29	1.089874
C13	C15	1.507485
C13	H30	1.092875
C14	H31	1.090898
C14	H32	1.089699
C14	H33	1.090694
C15	H36	1.090847
C15	H34	1.090081
C15	H35	1.090488

Solvation input


CPCM Dielectric	-0.01742301Eh
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	-2042.19962473	Eh
Nuclear Repulsion	1711.95608643	Eh
Electronic Energy	-3754.15571116	Eh
One Electron Energy	-6219.79186428	Eh
Two Electron Energy	2465.63615313	Eh
Potential Energy	-4079.15783664	Eh
Kinetic Energy	2036.95821191	Eh
Virial Ratio	2.00257316
Dispersion correction	-0.017326564	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.24312	-8.60585	0.63727
y	-8.99275	9.37407	0.38133
z	5.92621	-5.17098	0.75523
μ [Debye]			2.69225

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19962473	Eh
Final Single Point Energy	-2042.21695129
CPCM Dielectric	-0.01742301	Eh
Nuclear Repulsion	1711.95608643	Eh
Dispersion correction	-0.017326564	Eh

Report data

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