bensulide_CONF550_gas

Title:	bensulide_CONF550_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379696
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H24NO4PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
bensulide_CONF550_gas
S	-2.337898	-0.549296	-0.867524
S	1.499754	2.070832	-0.446168
S	1.447248	-0.367737	1.953364
P	2.320963	0.323264	0.368004
O	3.825085	0.832367	0.524317
O	2.483950	-0.700414	-0.842747
O	-1.988117	-1.942902	-0.679794
O	-2.489964	0.038928	-2.181609
N	-1.179354	0.318474	-0.079117
C	-1.257662	1.762785	-0.037010
C	0.009263	2.358328	0.549014
C	4.987183	-0.027048	0.532860
C	1.482467	-1.667644	-1.243542
C	-3.846314	-0.242991	0.024499
C	4.982614	-0.971937	1.719478
C	6.183402	0.902051	0.544192
C	2.156666	-3.021764	-1.286473
C	0.905042	-1.237697	-2.573713
C	-4.725040	0.729425	-0.429264
C	-4.112905	-0.970746	1.176767
C	-5.882064	0.984462	0.292017
C	-5.270843	-0.706675	1.888983
C	-6.153623	0.270335	1.448844
H	-2.103062	2.114569	0.570025
H	-1.404409	2.131963	-1.051680
H	-0.098817	3.442515	0.595957
H	0.189949	2.005983	1.565855
H	4.990676	-0.606190	-0.394453
H	0.692158	-1.695219	-0.491713
H	-0.829376	-0.130485	0.763255
H	4.903717	-0.424279	2.658622
H	5.913948	-1.539109	1.732658
H	4.160719	-1.685325	1.678038
H	6.166892	1.581248	-0.307459
H	6.211484	1.496100	1.458187
H	7.103107	0.319443	0.492047
H	1.432723	-3.780529	-1.583022
H	2.546834	-3.298183	-0.306797
H	2.976757	-3.037433	-2.005949
H	0.454344	-0.249002	-2.508540
H	1.672316	-1.220381	-3.348870
H	0.125629	-1.934992	-2.878326
H	-4.518217	1.268638	-1.343457
H	-3.434619	-1.746596	1.506006
H	-6.575894	1.736950	-0.057806
H	-5.489483	-1.272043	2.784759
H	-7.059153	0.469384	2.006388

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	N9	1.648282
S1	O7	1.449043
S1	O8	1.447740
S1	C14	1.779002
S2	P4	2.095532
S2	C11	1.815105
S3	P4	1.937583
P4	O6	1.593863
P4	O5	1.595620
O5	C12	1.445385
O6	C13	1.448840
N9	C10	1.447045
N9	H30	1.016681
C10	H25	1.089671
C10	H24	1.098610
C10	C11	1.517628
C11	H26	1.090572
C11	H27	1.091220
C12	C16	1.514692
C12	H28	1.093310
C12	C15	1.516871
C13	H29	1.091144
C13	C18	1.512491
C13	C17	1.513284
C14	C20	1.388676
C14	C19	1.386958
C15	H33	1.089106
C15	H32	1.090523
C15	H31	1.090021
C16	H35	1.090445
C16	H34	1.089445
C16	H36	1.089958
C17	H39	1.091073
C17	H37	1.089844
C17	H38	1.090139
C18	H40	1.088528
C18	H41	1.090815
C18	H42	1.089263
C19	C21	1.387081
C19	H43	1.081330
C20	C22	1.384849
C20	H44	1.081856
C21	H45	1.081672
C21	C23	1.386351
C22	C23	1.388370
C22	H46	1.081600
C23	H47	1.081878

Total SCF energy

	Value	Units
Total Energy	-2439.75624802	Eh
Nuclear Repulsion	2891.29046692	Eh
Electronic Energy	-5331.04671494	Eh
One Electron Energy	-9110.14487621	Eh
Two Electron Energy	3779.09816127	Eh
Potential Energy	-4872.51934169	Eh
Kinetic Energy	2432.76309367	Eh
Virial Ratio	2.00287457
Dispersion correction	-0.029032810	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.07398	-15.44468	-0.37069
y	-5.74955	6.46188	0.71233
z	0.34972	0.49535	0.84507
μ [Debye]			2.96310

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2439.75624802	Eh
Final Single Point Energy	-2439.78528083
Nuclear Repulsion	2891.29046692	Eh
Dispersion correction	-0.029032810	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License