benthiavalicarb_CONF366_gas

Title:	benthiavalicarb_CONF366_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399464
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24FN3O3S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
benthiavalicarb_CONF366_gas
S	2.595095	-2.153864	-2.065676
F	6.923787	-1.702491	0.677058
O	-0.631255	0.610080	-1.410877
O	-3.693459	3.526832	-0.052383
O	-4.558776	1.657290	0.871881
N	-2.368026	1.794183	0.267151
N	-1.133170	-1.466847	-0.689727
N	1.486075	-1.793443	0.234004
C	-1.283984	0.245714	1.879875
C	-2.033754	0.424869	0.538948
C	-1.196682	-0.112200	-0.618739
C	-0.182564	-2.118584	-1.550035
C	-2.189064	0.602996	3.052541
C	0.009578	1.049113	1.925964
C	1.215780	-1.985830	-1.001224
C	-0.547302	-3.590513	-1.719990
C	-3.630314	2.268447	0.397975
C	3.629841	-1.941633	-0.698463
C	2.842905	-1.754516	0.448331
C	-4.956437	4.202720	0.010992
C	5.017837	-1.929285	-0.649922
C	3.465036	-1.545357	1.676958
C	-5.826370	3.812622	-1.170092
C	-4.641997	5.685597	0.029570
C	5.590354	-1.722094	0.584994
C	4.842751	-1.530054	1.744039
H	-2.965947	-0.146087	0.593414
H	-1.019413	-0.814497	1.966817
H	-0.220361	-1.626517	-2.524484
H	-2.435939	1.664839	3.052364
H	-1.689032	0.383905	3.996911
H	-3.127467	0.048694	3.031373
H	0.705412	0.767450	1.136662
H	0.516747	0.890302	2.878510
H	-0.189939	2.118519	1.841679
H	-1.709889	2.321960	-0.285605
H	-1.476730	-1.998858	0.093189
H	-0.512960	-4.115141	-0.763949
H	0.150746	-4.087787	-2.391706
H	-1.548337	-3.687041	-2.138655
H	-5.462715	3.925587	0.939134
H	5.632567	-2.070187	-1.528226
H	2.862495	-1.394862	2.562151
H	-5.336145	4.056692	-2.113963
H	-6.057867	2.748814	-1.160622
H	-6.770792	4.356714	-1.133266
H	-4.012430	5.948716	0.879376
H	-5.565316	6.259630	0.106977
H	-4.131531	5.995597	-0.883305
H	5.351913	-1.369073	2.684306

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	C15	1.750372
S1	C18	1.727719
F2	C25	1.336751
O3	C11	1.211973
O4	C17	1.338037
O4	C20	1.433860
O5	C17	1.208363
N6	C17	1.354774
N6	C10	1.435490
N6	H36	1.008579
N7	C12	1.438243
N7	C11	1.357992
N7	H37	1.006989
N8	C19	1.374205
N8	C15	1.279008
C9	C13	1.523800
C9	C10	1.546718
C9	C14	1.523442
C9	H28	1.096177
C10	H27	1.094505
C10	C11	1.526228
C12	C15	1.508039
C12	C16	1.525940
C12	H29	1.092295
C13	H31	1.090811
C13	H30	1.090164
C13	H32	1.090091
C14	H35	1.091119
C14	H34	1.090773
C14	H33	1.089273
C16	H38	1.091068
C16	H39	1.088924
C16	H40	1.089343
C18	C21	1.388899
C18	C19	1.403359
C19	C22	1.392953
C20	C24	1.515962
C20	H41	1.092963
C20	C23	1.517867
C21	C25	1.376852
C21	H42	1.081279
C22	C26	1.379432
C22	H43	1.081328
C23	H44	1.091230
C23	H46	1.090562
C23	H45	1.088746
C24	H47	1.089842
C24	H48	1.089965
C24	H49	1.090879
C25	C26	1.392543
C26	H50	1.081325

Total SCF energy

	Value	Units
Total Energy	-1588.54945995	Eh
Nuclear Repulsion	2529.01473237	Eh
Electronic Energy	-4117.56419232	Eh
One Electron Energy	-7201.71534299	Eh
Two Electron Energy	3084.15115067	Eh
Potential Energy	-3171.42061030	Eh
Kinetic Energy	1582.87115035	Eh
Virial Ratio	2.00358735
Dispersion correction	-0.025688933	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.60600	43.66794	0.06194
y	21.10912	-21.94162	-0.83250
z	9.35959	-9.42585	-0.06626
μ [Debye]			2.12856

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.54945995	Eh
Final Single Point Energy	-1588.57514888
Nuclear Repulsion	2529.01473237	Eh
Dispersion correction	-0.025688933	Eh

Report data

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