Terbufos_CONF249_octanol

Title:	Terbufos_CONF249_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391449
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_CONF249_octanol
S	2.192904	0.385338	-1.042972
S	0.215085	-1.779406	-0.008557
S	-1.724926	0.312854	-1.870466
P	-1.235252	-0.283943	-0.101214
O	-2.311413	-1.094597	0.757198
O	-0.786082	0.873149	0.910987
C	3.367126	0.123311	0.360149
C	2.663765	0.317731	1.697545
C	4.022925	-1.246571	0.287213
C	4.414564	1.217104	0.165730
C	1.366062	-1.186565	-1.292863
C	-3.587167	-0.519890	1.119091
C	-0.589740	2.249606	0.534258
C	-4.674273	-0.943899	0.164696
C	-1.857656	3.051765	0.681436
H	3.387337	0.215329	2.510946
H	2.220790	1.311350	1.773325
H	1.878083	-0.418596	1.856909
H	4.808201	-1.310913	1.044554
H	4.484675	-1.427435	-0.684796
H	3.320077	-2.055731	0.490515
H	4.974751	1.082248	-0.760204
H	3.965904	2.212514	0.149492
H	5.124797	1.194285	0.995148
H	0.816350	-1.086218	-2.229441
H	2.078978	-2.001033	-1.429772
H	-3.787919	-0.883456	2.125842
H	-3.519654	0.568694	1.174751
H	0.186231	2.621178	1.203349
H	-0.204382	2.306643	-0.484077
H	-4.524547	-0.525646	-0.830484
H	-4.734068	-2.029112	0.082749
H	-5.635013	-0.584686	0.539017
H	-2.633674	2.708671	-0.003202
H	-2.244842	3.016335	1.699988
H	-1.645822	4.095496	0.443694

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	1.848298
S1	C11	1.793598
S2	C11	1.823637
S2	P4	2.085299
S3	P4	1.930337
P4	O5	1.597546
P4	O6	1.601614
O5	C12	1.445269
O6	C13	1.440524
C7	C10	1.526862
C7	C8	1.523530
C7	C9	1.520516
C8	H16	1.093464
C8	H17	1.090527
C8	H18	1.088518
C9	H21	1.090902
C9	H19	1.092869
C9	H20	1.091204
C10	H24	1.092193
C10	H22	1.090573
C10	H23	1.091971
C11	H26	1.091032
C11	H25	1.090610
C12	H28	1.092095
C12	C14	1.507466
C12	H27	1.089050
C13	C15	1.507558
C13	H30	1.090303
C13	H29	1.089899
C14	H33	1.091866
C14	H31	1.089833
C14	H32	1.089944
C15	H35	1.090237
C15	H36	1.091224
C15	H34	1.090251

Solvation input


CPCM Dielectric	-0.01639944Eh
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	-2042.19687660	Eh
Nuclear Repulsion	1736.05189711	Eh
Electronic Energy	-3778.24877371	Eh
One Electron Energy	-6267.62306157	Eh
Two Electron Energy	2489.37428786	Eh
Potential Energy	-4079.16396533	Eh
Kinetic Energy	2036.96708873	Eh
Virial Ratio	2.00256744
Dispersion correction	-0.018994746	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.57835	-8.06774	0.51061
y	8.80839	-8.30405	0.50434
z	10.29300	-8.92617	1.36683
μ [Debye]			3.92402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.1968766	Eh
Final Single Point Energy	-2042.21587134
CPCM Dielectric	-0.01639944	Eh
Nuclear Repulsion	1736.05189711	Eh
Dispersion correction	-0.018994746	Eh

Report data

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