benthiavalicarb_CONF695_gas

Title:	benthiavalicarb_CONF695_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399415
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_CONF695_gas
S	1.355668	-0.509830	-0.643911
F	6.344996	0.250770	-1.651525
O	-2.079876	-2.439254	-1.174000
O	-2.461391	2.863782	0.945093
O	-1.562112	2.256192	-1.035710
N	-2.810330	0.812360	0.208726
N	-1.158789	-1.290813	0.545870
N	2.288283	-2.368062	0.891725
C	-4.360309	-0.663614	-1.035451
C	-2.907574	-0.229468	-0.786861
C	-2.017682	-1.440711	-0.490311
C	-0.178462	-2.280215	0.913829
C	-5.191217	0.497419	-1.568302
C	-5.007129	-1.286366	0.198241
C	1.196611	-1.832486	0.493821
C	-0.227569	-2.601832	2.401775
C	-2.219057	2.013722	-0.056288
C	3.068564	-0.721620	-0.578896
C	3.375260	-1.770458	0.303372
C	-1.853197	4.165363	0.885990
C	4.059067	-0.016600	-1.252825
C	4.707664	-2.120656	0.513716
C	-0.421297	4.096335	1.383715
C	-2.717926	5.076374	1.733003
C	5.360642	-0.397907	-1.017957
C	5.701738	-1.432063	-0.149369
H	-2.514918	0.184414	-1.720390
H	-4.311135	-1.433323	-1.808003
H	-0.416078	-3.181701	0.342684
H	-5.310201	1.290887	-0.827945
H	-6.190878	0.158459	-1.841739
H	-4.739295	0.940970	-2.456583
H	-5.124682	-0.570437	1.016826
H	-4.442489	-2.140721	0.572201
H	-6.009263	-1.643236	-0.040085
H	-3.448679	0.782941	0.987748
H	-1.199900	-0.429565	1.067735
H	-1.207035	-2.998692	2.665427
H	-0.038269	-1.713321	3.006048
H	0.528983	-3.340817	2.655051
H	-1.861733	4.512453	-0.150017
H	3.832992	0.790469	-1.936024
H	4.946979	-2.929083	1.190613
H	0.029133	5.089010	1.358247
H	-0.380769	3.739300	2.413967
H	0.189025	3.443297	0.761386
H	-2.738092	4.752577	2.774534
H	-3.742728	5.111056	1.363771
H	-2.320494	6.090815	1.707375
H	6.743183	-1.685681	-0.007050

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	C18	1.727164
S1	C15	1.751900
F2	C25	1.338336
O3	C11	1.211770
O4	C20	1.437883
O4	C17	1.335699
O5	C17	1.204008
N6	H36	1.007586
N6	C17	1.364957
N6	C10	1.444318
N7	H37	1.007860
N7	C12	1.440608
N7	C11	1.354193
N8	C15	1.279421
N8	C19	1.372883
C9	C10	1.536463
C9	H28	1.091653
C9	C13	1.523921
C9	C14	1.525841
C10	C11	1.531979
C10	H27	1.094054
C12	C16	1.523100
C12	C15	1.505886
C12	H29	1.093318
C13	H31	1.090405
C13	H32	1.090878
C13	H30	1.091731
C14	H34	1.090223
C14	H33	1.093826
C14	H35	1.090150
C16	H38	1.089203
C16	H39	1.091069
C16	H40	1.087483
C18	C21	1.390083
C18	C19	1.404464
C19	C22	1.393622
C20	C24	1.514968
C20	H41	1.092637
C20	C23	1.517509
C21	C25	1.376465
C21	H42	1.081310
C22	C26	1.379139
C22	H43	1.081210
C23	H45	1.091117
C23	H44	1.090385
C23	H46	1.089149
C24	H49	1.089816
C24	H48	1.089841
C24	H47	1.090889
C25	C26	1.392936
C26	H50	1.081288

Total SCF energy

	Value	Units
Total Energy	-1588.54984916	Eh
Nuclear Repulsion	2570.48084028	Eh
Electronic Energy	-4159.03068943	Eh
One Electron Energy	-7284.28843866	Eh
Two Electron Energy	3125.25774922	Eh
Potential Energy	-3171.42262132	Eh
Kinetic Energy	1582.87277216	Eh
Virial Ratio	2.00358657
Dispersion correction	-0.024923860	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.69552	42.60598	-1.08954
y	13.99207	-12.99317	0.99890
z	14.57785	-13.08588	1.49197
μ [Debye]			5.33831

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.54984916	Eh
Final Single Point Energy	-1588.57477302
Nuclear Repulsion	2570.48084028	Eh
Dispersion correction	-0.024923860	Eh

Report data

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