bensulide_CONF66_gas

Title:	bensulide_CONF66_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379694
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_CONF66_gas
S	-1.848212	2.552041	0.715168
S	1.198155	0.466517	-2.289293
S	-0.241715	-1.938170	-0.336317
P	1.283960	-0.811621	-0.640845
O	1.698506	0.164934	0.558404
O	2.679862	-1.531800	-0.949064
O	-2.927051	3.243060	0.039241
O	-1.232171	3.064208	1.921846
N	-0.634280	2.391795	-0.377101
C	-0.834997	2.296252	-1.801316
C	-0.565624	0.916547	-2.380631
C	1.570115	-0.237376	1.946488
C	2.759258	-2.611500	-1.905855
C	-2.430591	0.910895	1.081216
C	1.767712	1.015285	2.772673
C	2.565243	-1.327778	2.294897
C	2.920374	-3.913663	-1.149545
C	3.916039	-2.306034	-2.832780
C	-3.278970	0.277724	0.183678
C	-2.047705	0.291172	2.260842
C	-3.714597	-1.007653	0.455201
C	-2.497749	-0.992973	2.527110
C	-3.322768	-1.644360	1.624219
H	-0.198949	3.032866	-2.297402
H	-1.861717	2.588084	-2.023290
H	-1.150821	0.136085	-1.890363
H	-0.816528	0.905410	-3.441614
H	0.553889	-0.617368	2.087011
H	1.831041	-2.647849	-2.486604
H	0.271678	2.148495	0.000260
H	2.771105	1.421893	2.641712
H	1.640963	0.777263	3.829098
H	1.043258	1.790098	2.522550
H	2.362908	-2.252454	1.755635
H	3.587060	-1.016072	2.078093
H	2.498054	-1.551533	3.359883
H	2.058933	-4.099125	-0.508884
H	3.820435	-3.899954	-0.533837
H	3.003257	-4.745324	-1.849515
H	3.760640	-1.363502	-3.357401
H	4.855509	-2.243865	-2.282526
H	4.014008	-3.093770	-3.579738
H	-3.612464	0.785841	-0.711347
H	-1.421240	0.811291	2.972573
H	-4.370050	-1.510063	-0.242987
H	-2.205104	-1.482919	3.446185
H	-3.667549	-2.648071	1.833661

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	1.640842
S1	O8	1.448411
S1	O7	1.448543
S1	C14	1.779471
S2	P4	2.087673
S2	C11	1.822577
S3	P4	1.920816
P4	O6	1.600687
P4	O5	1.601158
O5	C12	1.450901
O6	C13	1.444820
N9	H30	1.011116
N9	C10	1.441459
C10	H25	1.090226
C10	H24	1.092364
C10	C11	1.520445
C11	H27	1.090304
C11	H26	1.091760
C12	H28	1.094009
C12	C15	1.513534
C12	C16	1.516788
C13	C18	1.513487
C13	H29	1.095526
C13	C17	1.514461
C14	C20	1.386426
C14	C19	1.387886
C15	H31	1.090540
C15	H33	1.089830
C15	H32	1.090300
C16	H35	1.090080
C16	H36	1.090310
C16	H34	1.089389
C17	H39	1.090178
C17	H38	1.090593
C17	H37	1.089460
C18	H41	1.090527
C18	H42	1.089987
C18	H40	1.089836
C19	C21	1.384084
C19	H43	1.081883
C20	H44	1.081454
C20	C22	1.386530
C21	C23	1.387634
C21	H45	1.081435
C22	H46	1.081844
C22	C23	1.385703
C23	H47	1.081747

Total SCF energy

	Value	Units
Total Energy	-2439.75535753	Eh
Nuclear Repulsion	3006.63276777	Eh
Electronic Energy	-5446.38812529	Eh
One Electron Energy	-9340.36020811	Eh
Two Electron Energy	3893.97208281	Eh
Potential Energy	-4872.53739207	Eh
Kinetic Energy	2432.78203455	Eh
Virial Ratio	2.00286640
Dispersion correction	-0.032764538	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.22792	-16.31867	0.90926
y	-16.99800	15.10960	-1.88840
z	1.83164	-2.50193	-0.67029
μ [Debye]			5.59315

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2439.75535753	Eh
Final Single Point Energy	-2439.78812207
Nuclear Repulsion	3006.63276777	Eh
Dispersion correction	-0.032764538	Eh

Report data

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