benthiavalicarb_CONF195_gas

Title:	benthiavalicarb_CONF195_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399498
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_CONF195_gas
S	2.318483	-2.998077	-1.509980
F	7.286248	-1.986045	-0.626061
O	-1.423695	0.050061	-1.515180
O	-4.729390	2.922561	-0.333518
O	-4.028866	2.416493	1.755790
N	-2.885426	1.738898	-0.083324
N	-0.804233	-1.141445	0.298595
N	1.972023	-1.276486	0.375658
C	-0.752530	1.961245	1.151343
C	-1.868090	1.020477	0.634577
C	-1.342194	-0.057971	-0.308679
C	-0.168034	-2.201860	-0.434103
C	0.077656	2.554110	0.020367
C	0.134919	1.307548	2.205475
C	1.330494	-2.043340	-0.421855
C	-0.568206	-3.565096	0.129817
C	-3.897000	2.364819	0.554610
C	3.725437	-2.286561	-0.802214
C	3.329788	-1.380088	0.192437
C	-5.888733	3.600571	0.165996
C	5.062731	-2.511907	-1.103244
C	4.299504	-0.677658	0.903884
C	-6.986154	2.604067	0.493879
C	-6.304068	4.578700	-0.914971
C	5.987506	-1.798794	-0.373232
C	5.632098	-0.889036	0.619155
H	-2.329771	0.543863	1.506226
H	-1.295762	2.770997	1.646069
H	-0.516290	-2.126938	-1.466124
H	0.730958	3.339268	0.402623
H	-0.548251	2.998841	-0.753281
H	0.713943	1.803196	-0.451558
H	0.772881	2.059220	2.671954
H	0.794287	0.547597	1.783611
H	-0.456929	0.856578	3.006210
H	-2.868032	1.694084	-1.090336
H	-0.671386	-1.121155	1.296422
H	-1.650507	-3.678827	0.094050
H	-0.240016	-3.675411	1.164421
H	-0.122915	-4.376689	-0.444431
H	-5.618731	4.150162	1.071543
H	5.378308	-3.208303	-1.867845
H	3.998556	0.023899	1.669585
H	-7.263906	2.023963	-0.387588
H	-6.679775	1.918116	1.282016
H	-7.876009	3.129921	0.841881
H	-7.174147	5.147568	-0.587384
H	-6.571369	4.061654	-1.837551
H	-5.506732	5.287078	-1.138732
H	6.406618	-0.358353	1.155481

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	1.728209
S1	C15	1.752615
F2	C25	1.336307
O3	C11	1.214067
O4	C20	1.432930
O4	C17	1.338925
O5	C17	1.209501
N6	H36	1.008159
N6	C10	1.437527
N6	C17	1.349822
N7	H37	1.006836
N7	C11	1.353551
N7	C12	1.437385
N8	C15	1.278926
N8	C19	1.373983
C9	C10	1.548085
C9	H28	1.093414
C9	C13	1.523090
C9	C14	1.525149
C10	H27	1.095483
C10	C11	1.526220
C12	C15	1.506939
C12	H29	1.091771
C12	C16	1.528580
C13	H31	1.089989
C13	H30	1.090594
C13	H32	1.091534
C14	H33	1.090692
C14	H35	1.093085
C14	H34	1.090991
C16	H38	1.088848
C16	H40	1.089370
C16	H39	1.091001
C18	C21	1.389156
C18	C19	1.402698
C19	C22	1.392808
C20	C23	1.518177
C20	C24	1.515826
C20	H41	1.093145
C21	H42	1.081282
C21	C25	1.377192
C22	C26	1.378970
C22	H43	1.081226
C23	H44	1.091170
C23	H46	1.090628
C23	H45	1.088833
C24	H47	1.089936
C24	H48	1.090844
C24	H49	1.089777
C25	C26	1.392410
C26	H50	1.081273

Total SCF energy

	Value	Units
Total Energy	-1588.54961577	Eh
Nuclear Repulsion	2499.83160864	Eh
Electronic Energy	-4088.38122441	Eh
One Electron Energy	-7143.13997647	Eh
Two Electron Energy	3054.75875206	Eh
Potential Energy	-3171.42218403	Eh
Kinetic Energy	1582.87256826	Eh
Virial Ratio	2.00358655
Dispersion correction	-0.025053659	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.67290	43.85863	0.18573
y	24.46362	-25.25747	-0.79385
z	10.24083	-10.04029	0.20054
μ [Debye]			2.13406

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.54961577	Eh
Final Single Point Energy	-1588.57466943
Nuclear Repulsion	2499.83160864	Eh
Dispersion correction	-0.025053659	Eh

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