bensulide_CONF75_gas

Title:	bensulide_CONF75_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379691
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_CONF75_gas
S	-2.289969	-0.523967	-0.829321
S	1.564835	2.139985	-0.240964
S	1.614955	-0.662088	1.730628
P	2.153995	0.156099	0.057675
O	3.735568	0.264510	-0.167002
O	1.692732	-0.536593	-1.291131
O	-1.993392	-1.932178	-0.662676
O	-2.382124	0.095993	-2.134007
N	-1.134233	0.284177	0.022492
C	-1.197802	1.723509	0.153299
C	0.070283	2.267873	0.783287
C	4.696565	0.361134	0.901997
C	1.442121	-1.957446	-1.420246
C	-3.812606	-0.183563	0.026913
C	4.716265	1.756792	1.494107
C	6.030248	-0.040978	0.307129
C	2.718728	-2.753780	-1.231657
C	0.828136	-2.146052	-2.789708
C	-4.145505	-0.942451	1.141353
C	-4.628387	0.851434	-0.405855
C	-5.306375	-0.647804	1.836834
C	-5.788491	1.137471	0.299045
C	-6.125505	0.392281	1.418748
H	-2.043890	2.043676	0.776970
H	-1.332304	2.158535	-0.836695
H	-0.052708	3.338535	0.951893
H	0.269095	1.809809	1.754164
H	4.413202	-0.354808	1.679918
H	0.714904	-2.238949	-0.654874
H	-0.801674	-0.225155	0.835974
H	4.929269	2.507538	0.732440
H	5.491491	1.818839	2.258396
H	3.767039	2.007777	1.965963
H	5.988101	-1.043661	-0.117257
H	6.339701	0.651898	-0.476109
H	6.796275	-0.036438	1.082614
H	3.103611	-2.668958	-0.215163
H	3.492626	-2.429325	-1.928024
H	2.518801	-3.809785	-1.414874
H	0.532693	-3.187132	-2.916219
H	-0.061182	-1.530687	-2.911386
H	1.537796	-1.894213	-3.578776
H	-3.516149	-1.765219	1.453367
H	-4.370485	1.416986	-1.290869
H	-5.576938	-1.237555	2.702248
H	-6.433137	1.939658	-0.034097
H	-7.033001	0.616553	1.963438

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	C14	1.779729
S1	O7	1.448719
S1	O8	1.447428
S1	N9	1.647546
S2	P4	2.090956
S2	C11	1.816351
S3	P4	1.938754
P4	O5	1.601126
P4	O6	1.584886
O5	C12	1.440698
O6	C13	1.448551
N9	H30	1.015760
N9	C10	1.446661
C10	H25	1.089691
C10	H24	1.098789
C10	C11	1.516989
C11	H26	1.090812
C11	H27	1.091765
C12	H28	1.094545
C12	C15	1.516194
C12	C16	1.514686
C13	C18	1.512606
C13	C17	1.516390
C13	H29	1.092649
C14	C19	1.388780
C14	C20	1.387085
C15	H31	1.090471
C15	H32	1.090396
C15	H33	1.089345
C16	H35	1.090550
C16	H36	1.090044
C16	H34	1.089611
C17	H37	1.090225
C17	H38	1.090466
C17	H39	1.090269
C18	H40	1.089559
C18	H42	1.090719
C18	H41	1.088286
C19	H43	1.081845
C19	C21	1.384966
C20	C22	1.387279
C20	H44	1.081486
C21	C23	1.388361
C21	H45	1.081643
C22	C23	1.386586
C22	H46	1.081691
C23	H47	1.081912

Total SCF energy

	Value	Units
Total Energy	-2439.75656212	Eh
Nuclear Repulsion	2906.18468409	Eh
Electronic Energy	-5345.94124621	Eh
One Electron Energy	-9140.10734821	Eh
Two Electron Energy	3794.16610200	Eh
Potential Energy	-4872.53464285	Eh
Kinetic Energy	2432.77808073	Eh
Virial Ratio	2.00286852
Dispersion correction	-0.028754504	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.18189	-16.53205	-0.35015
y	-2.25202	3.22248	0.97045
z	2.23452	-0.91578	1.31875
μ [Debye]			4.25588

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2439.75656212	Eh
Final Single Point Energy	-2439.78531662
Nuclear Repulsion	2906.18468409	Eh
Dispersion correction	-0.028754504	Eh

Report data

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