bensulide_CONF30_gas

Title:	bensulide_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379705
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_CONF30_gas
S	-2.214853	-0.766633	-0.562678
S	1.594931	1.714490	-0.472015
S	1.672520	-0.365575	2.220734
P	2.181313	-0.123657	0.375471
O	3.754332	-0.068888	0.077287
O	1.718064	-1.301510	-0.569345
O	-1.959868	-2.141553	-0.191868
O	-2.199501	-0.320912	-1.941002
N	-1.100937	0.143494	0.242731
C	-1.136673	1.586027	0.145052
C	0.186913	2.197884	0.564817
C	4.629332	0.760742	0.870286
C	1.424019	-1.240949	-1.984762
C	-3.792505	-0.306055	0.117938
C	5.456987	1.595944	-0.084490
C	5.461961	-0.138544	1.760903
C	0.873679	-2.602891	-2.350113
C	2.653741	-0.879934	-2.796841
C	-4.534811	0.696749	-0.489214
C	-4.251691	-0.949705	1.259381
C	-5.748954	1.069690	0.067414
C	-5.467856	-0.570913	1.803909
C	-6.213231	0.439779	1.212293
H	-1.928655	2.024384	0.766371
H	-1.344111	1.854574	-0.890460
H	0.122962	3.283049	0.474056
H	0.429994	1.969121	1.603756
H	4.026407	1.425640	1.499149
H	0.646882	-0.485878	-2.129726
H	-0.809544	-0.247370	1.133709
H	6.139829	2.236547	0.473959
H	4.821924	2.236252	-0.696918
H	6.052160	0.964215	-0.745278
H	4.825316	-0.717331	2.429181
H	6.063335	-0.828844	1.167786
H	6.137966	0.459954	2.372375
H	0.552143	-2.597155	-3.391451
H	0.013954	-2.859593	-1.735192
H	1.632414	-3.377793	-2.232617
H	3.010666	0.129566	-2.593632
H	3.470264	-1.576743	-2.606150
H	2.408356	-0.928146	-3.858041
H	-4.181553	1.166000	-1.397188
H	-3.677597	-1.750363	1.706022
H	-6.337146	1.846644	-0.402015
H	-5.837913	-1.072272	2.687983
H	-7.163679	0.729566	1.640336

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	1.648582
S1	O8	1.448682
S1	C14	1.778864
S1	O7	1.446694
S2	P4	2.107335
S2	C11	1.814168
S3	P4	1.929350
P4	O5	1.601968
P4	O6	1.579435
O5	C12	1.443176
O6	C13	1.446905
N9	H30	1.015641
N9	C10	1.446278
C10	H24	1.097921
C10	C11	1.517383
C10	H25	1.089694
C11	H26	1.090830
C11	H27	1.091245
C12	C16	1.514987
C12	H28	1.095936
C12	C15	1.514653
C13	H29	1.093201
C13	C17	1.513685
C13	C18	1.517241
C14	C20	1.388535
C14	C19	1.387540
C15	H32	1.090123
C15	H33	1.090850
C15	H31	1.090188
C16	H36	1.090450
C16	H34	1.089452
C16	H35	1.090849
C17	H37	1.089864
C17	H39	1.090852
C17	H38	1.087727
C18	H42	1.090268
C18	H41	1.090237
C18	H40	1.089853
C19	H43	1.081390
C19	C21	1.386745
C20	H44	1.081723
C20	C22	1.385298
C21	C23	1.386755
C21	H45	1.081661
C22	C23	1.388197
C22	H46	1.081614
C23	H47	1.081919

Total SCF energy

	Value	Units
Total Energy	-2439.75641705	Eh
Nuclear Repulsion	2911.65739468	Eh
Electronic Energy	-5351.41381172	Eh
One Electron Energy	-9150.95906383	Eh
Two Electron Energy	3799.54525211	Eh
Potential Energy	-4872.52387906	Eh
Kinetic Energy	2432.76746201	Eh
Virial Ratio	2.00287284
Dispersion correction	-0.028883598	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.90188	-16.47015	-0.56827
y	4.80361	-2.99913	1.80448
z	-5.24441	5.57390	0.32950
μ [Debye]			4.88107

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2439.75641705	Eh
Final Single Point Energy	-2439.78530064
Nuclear Repulsion	2911.65739468	Eh
Dispersion correction	-0.028883598	Eh

Report data

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