benthiavalicarb_CONF309_gas

Title:	benthiavalicarb_CONF309_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399476
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_CONF309_gas
S	2.604177	-2.337646	-1.961397
F	6.916123	-1.717234	0.776899
O	-0.838541	0.464846	-1.676135
O	-4.000300	3.315874	-0.292466
O	-4.513977	1.551340	1.019627
N	-2.473954	1.757418	0.034033
N	-1.114882	-1.518986	-0.630678
N	1.483615	-1.790538	0.294023
C	-1.015081	0.573123	1.663295
C	-1.968603	0.479118	0.447671
C	-1.255549	-0.171305	-0.732383
C	-0.182026	-2.231656	-1.462177
C	-1.760134	1.086902	2.889722
C	0.211605	1.430323	1.372489
C	1.218919	-2.075572	-0.925166
C	-0.558466	-3.707857	-1.549474
C	-3.738142	2.152951	0.315037
C	3.631636	-2.029470	-0.606297
C	2.838313	-1.749179	0.516753
C	-5.269173	3.933780	-0.039244
C	5.019343	-2.025714	-0.546507
C	3.451797	-1.455837	1.732470
C	-5.526520	4.863248	-1.208745
C	-5.244158	4.668895	1.289618
C	5.583470	-1.732191	0.674852
C	4.828742	-1.448439	1.810422
H	-2.821759	-0.142818	0.735932
H	-0.666387	-0.443140	1.879314
H	-0.227032	-1.790767	-2.459774
H	-2.067001	2.125114	2.760822
H	-1.114638	1.044146	3.768008
H	-2.656115	0.503433	3.101292
H	0.819379	1.030728	0.561964
H	0.847601	1.487008	2.256800
H	-0.073308	2.451427	1.113665
H	-1.960850	2.242795	-0.685733
H	-1.336167	-1.943683	0.255830
H	-0.526305	-4.180365	-0.566484
H	0.132593	-4.247844	-2.195286
H	-1.562233	-3.817092	-1.957650
H	-6.042608	3.162061	-0.010188
H	5.640049	-2.238070	-1.405993
H	2.843137	-1.235420	2.598614
H	-4.770155	5.647092	-1.268062
H	-5.531569	4.320994	-2.154175
H	-6.497812	5.344234	-1.093985
H	-5.071152	3.986652	2.120323
H	-6.202554	5.160649	1.460683
H	-4.468525	5.436245	1.297277
H	5.331975	-1.223090	2.740611

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	1.749685
S1	C18	1.728277
F2	C25	1.336638
O3	C11	1.212127
O4	C17	1.337975
O4	C20	1.433865
O5	C17	1.208430
N6	C17	1.354098
N6	C10	1.435454
N6	H36	1.008429
N7	H37	1.007587
N7	C11	1.358814
N7	C12	1.438579
N8	C15	1.279738
N8	C19	1.373509
C9	C14	1.524506
C9	H28	1.095921
C9	C13	1.524203
C9	C10	1.547832
C10	H27	1.094429
C10	C11	1.524475
C12	C15	1.508440
C12	H29	1.091608
C12	C16	1.525941
C13	H30	1.090260
C13	H31	1.090816
C13	H32	1.089945
C14	H33	1.089044
C14	H35	1.091246
C14	H34	1.090738
C16	H39	1.089138
C16	H38	1.091131
C16	H40	1.089077
C18	C19	1.403270
C18	C21	1.389000
C19	C22	1.392975
C20	C24	1.518846
C20	H41	1.092976
C20	C23	1.515873
C21	C25	1.376994
C21	H42	1.081243
C22	H43	1.081321
C22	C26	1.379170
C23	H44	1.090879
C23	H46	1.089920
C23	H45	1.089910
C24	H49	1.091096
C24	H47	1.088787
C24	H48	1.090692
C25	C26	1.392713
C26	H50	1.081331

Total SCF energy

	Value	Units
Total Energy	-1588.54968133	Eh
Nuclear Repulsion	2529.46991483	Eh
Electronic Energy	-4118.01959616	Eh
One Electron Energy	-7202.54290851	Eh
Two Electron Energy	3084.52331235	Eh
Potential Energy	-3171.42263920	Eh
Kinetic Energy	1582.87295788	Eh
Virial Ratio	2.00358634
Dispersion correction	-0.025942594	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.30449	42.48220	0.17771
y	23.82339	-24.58389	-0.76050
z	10.63321	-10.60748	0.02573
μ [Debye]			1.98619

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.54968133	Eh
Final Single Point Energy	-1588.57562392
Nuclear Repulsion	2529.46991483	Eh
Dispersion correction	-0.025942594	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License