Terbufos_CONF301_octanol

Title:	Terbufos_CONF301_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391406
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_CONF301_octanol
S	2.008398	-0.153211	1.214757
S	0.007701	-0.710024	-1.071853
S	-2.739621	0.936729	-1.712584
P	-1.633723	0.285283	-0.276479
O	-2.315026	-0.683320	0.797840
O	-1.055395	1.332617	0.782491
C	3.608326	-0.467078	0.351975
C	4.151844	-1.836960	0.734057
C	3.461120	-0.347272	-1.157668
C	4.532080	0.628081	0.876749
C	0.870146	-1.300421	0.436790
C	-3.361424	-1.609615	0.448669
C	-0.334793	2.501145	0.341007
C	-2.874850	-2.790556	-0.355937
C	-1.225291	3.717818	0.368088
H	4.293882	-1.925207	1.811556
H	3.493957	-2.646669	0.413281
H	5.119327	-2.002811	0.252866
H	2.849641	-1.146466	-1.579258
H	4.445654	-0.423386	-1.626593
H	3.023632	0.607384	-1.449297
H	4.178083	1.622586	0.601066
H	4.632920	0.591701	1.963138
H	5.529345	0.499862	0.450788
H	1.379101	-2.218542	0.142587
H	0.127172	-1.590471	1.178143
H	-3.764375	-1.937094	1.405909
H	-4.152366	-1.076220	-0.082623
H	0.503168	2.607565	1.027559
H	0.085615	2.342175	-0.655457
H	-2.554594	-2.507034	-1.358075
H	-2.052713	-3.308463	0.139063
H	-3.697778	-3.498650	-0.462596
H	-0.635678	4.598966	0.111764
H	-2.039806	3.637417	-0.351339
H	-1.650077	3.878623	1.359376

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	C11	1.793583
S1	C7	1.844634
S2	P4	2.077866
S2	C11	1.835316
S3	P4	1.926081
P4	O6	1.597745
P4	O5	1.598914
O5	C12	1.440448
O6	C13	1.442093
C7	C8	1.522490
C7	C10	1.525806
C7	C9	1.521527
C8	H17	1.091486
C8	H16	1.090397
C8	H18	1.093195
C9	H20	1.093157
C9	H21	1.089868
C9	H19	1.091034
C10	H23	1.091665
C10	H22	1.091034
C10	H24	1.091980
C11	H26	1.088919
C11	H25	1.090200
C12	H28	1.091957
C12	H27	1.089000
C12	C14	1.509558
C13	C15	1.507983
C13	H30	1.093140
C13	H29	1.088512
C14	H31	1.089600
C14	H33	1.090864
C14	H32	1.090487
C15	H36	1.090391
C15	H34	1.090765
C15	H35	1.089713

Solvation input


CPCM Dielectric	-0.01797901Eh
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	-2042.20039043	Eh
Nuclear Repulsion	1710.18280975	Eh
Electronic Energy	-3752.38320018	Eh
One Electron Energy	-6215.52561723	Eh
Two Electron Energy	2463.14241705	Eh
Potential Energy	-4079.16198530	Eh
Kinetic Energy	2036.96159487	Eh
Virial Ratio	2.00257187
Dispersion correction	-0.018009376	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.52136	-17.93997	1.58140
y	-3.87406	2.72922	-1.14484
z	3.77726	-3.15357	0.62369
μ [Debye]			5.20942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.20039043	Eh
Final Single Point Energy	-2042.2183998
CPCM Dielectric	-0.01797901	Eh
Nuclear Repulsion	1710.18280975	Eh
Dispersion correction	-0.018009376	Eh

Report data

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