benthiavalicarb_CONF600_gas

Title:	benthiavalicarb_CONF600_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399435
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_CONF600_gas
S	2.489336	-2.862395	-0.406917
F	6.735512	0.005708	0.065839
O	-2.941700	-2.453857	-1.098673
O	-1.668732	2.764479	0.751217
O	-2.106955	2.288544	-1.413226
N	-2.681634	0.867022	0.272233
N	-1.239931	-1.366057	-0.092932
N	1.320514	-0.634128	0.139564
C	-4.753732	-0.432507	-0.116523
C	-3.303728	-0.149523	-0.537929
C	-2.484393	-1.444208	-0.601338
C	-0.299070	-2.449668	-0.202159
C	-5.620823	0.806039	-0.302499
C	-4.856621	-0.966068	1.309184
C	1.081601	-1.862699	-0.131120
C	-0.506947	-3.507653	0.883447
C	-2.151765	2.009338	-0.242015
C	3.484985	-1.475382	-0.134073
C	2.668480	-0.369938	0.145277
C	-1.037185	4.006023	0.404444
C	4.870031	-1.377659	-0.168396
C	3.253739	0.869149	0.393451
C	-0.084849	4.326353	1.539054
C	-2.078290	5.089896	0.197216
C	5.406824	-0.135020	0.085744
C	4.627644	0.985175	0.363473
H	-3.319318	0.233915	-1.562130
H	-5.114129	-1.212085	-0.790795
H	-0.423923	-2.930681	-1.178563
H	-6.664857	0.579747	-0.083973
H	-5.570866	1.181849	-1.325160
H	-5.316123	1.616375	0.361890
H	-5.888940	-1.228134	1.541910
H	-4.553073	-0.223462	2.052243
H	-4.256163	-1.863947	1.457963
H	-2.724717	0.781508	1.274593
H	-0.878827	-0.475030	0.211018
H	-0.376216	-3.073059	1.874314
H	0.197440	-4.333249	0.775527
H	-1.513013	-3.914922	0.805517
H	-0.470795	3.868370	-0.519871
H	5.508515	-2.223098	-0.384353
H	2.627125	1.725036	0.603699
H	-0.617221	4.464226	2.480997
H	0.651741	3.534247	1.676921
H	0.453240	5.248999	1.322439
H	-1.589166	6.037053	-0.032305
H	-2.678736	5.233343	1.096741
H	-2.741004	4.851655	-0.632814
H	5.109996	1.934508	0.551131

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	1.748478
S1	C18	1.729036
F2	C25	1.336268
O3	C11	1.214851
O4	C20	1.435456
O4	C17	1.337934
O5	C17	1.204865
N6	H36	1.006923
N6	C17	1.360183
N6	C10	1.441085
N7	C11	1.346577
N7	H37	1.008321
N7	C12	1.439223
N8	C19	1.373623
N8	C15	1.280522
C9	C10	1.536286
C9	H28	1.091911
C9	C14	1.525750
C9	C13	1.523296
C10	C11	1.533473
C10	H27	1.093735
C12	C15	1.501943
C12	H29	1.095594
C12	C16	1.530061
C13	H30	1.090398
C13	H31	1.090672
C13	H32	1.091283
C14	H34	1.093500
C14	H33	1.090194
C14	H35	1.090354
C16	H38	1.089853
C16	H39	1.090604
C16	H40	1.088168
C18	C19	1.402399
C18	C21	1.388913
C19	C22	1.392643
C20	H41	1.092751
C20	C23	1.515551
C20	C24	1.517110
C21	H42	1.081234
C21	C25	1.377275
C22	C26	1.379121
C22	H43	1.081384
C23	H46	1.089834
C23	H44	1.090727
C23	H45	1.090415
C24	H48	1.090989
C24	H47	1.090426
C24	H49	1.088530
C25	C26	1.392513
C26	H50	1.081255

Total SCF energy

	Value	Units
Total Energy	-1588.55106050	Eh
Nuclear Repulsion	2558.38715145	Eh
Electronic Energy	-4146.93821195	Eh
One Electron Energy	-7259.87718273	Eh
Two Electron Energy	3112.93897078	Eh
Potential Energy	-3171.42762010	Eh
Kinetic Energy	1582.87655960	Eh
Virial Ratio	2.00358493
Dispersion correction	-0.025027519	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.20472	44.64829	0.44358
y	18.63417	-18.18079	0.45338
z	10.17406	-8.87504	1.29902
μ [Debye]			3.67444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.5510605	Eh
Final Single Point Energy	-1588.57608802
Nuclear Repulsion	2558.38715145	Eh
Dispersion correction	-0.025027519	Eh

Report data

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