benthiavalicarb_CONF410_gas

Title:	benthiavalicarb_CONF410_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399458
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_CONF410_gas
S	2.774935	-3.094677	0.677001
F	7.320164	-2.583626	-1.680620
O	-2.266555	-0.938472	0.829225
O	-5.085147	2.410208	0.813978
O	-3.151838	3.569740	0.690983
N	-3.289125	1.395305	0.031045
N	-0.127778	-0.292996	0.540621
N	2.385741	-0.734471	-0.278349
C	-1.505927	1.238990	-1.689428
C	-1.882159	1.210433	-0.190743
C	-1.460354	-0.111160	0.451205
C	0.447997	-1.529053	1.007848
C	-1.871429	2.581249	-2.310622
C	-2.143393	0.090376	-2.462010
C	1.822786	-1.650846	0.416673
C	0.491100	-1.610555	2.534934
C	-3.784371	2.552309	0.534936
C	4.046435	-2.381577	-0.252921
C	3.645232	-1.107757	-0.681156
C	-5.774908	3.529119	1.387457
C	5.289823	-2.908899	-0.576333
C	4.510740	-0.340561	-1.456563
C	-5.508660	3.607536	2.879894
C	-7.244091	3.326786	1.073889
C	6.114406	-2.116699	-1.344121
C	5.749197	-0.848592	-1.788162
H	-1.350488	2.028151	0.305695
H	-0.417173	1.127956	-1.752603
H	-0.163813	-2.357927	0.636724
H	-1.506910	2.634935	-3.337314
H	-1.446099	3.418192	-1.757077
H	-2.952365	2.720846	-2.338973
H	-1.830640	-0.888356	-2.096024
H	-1.869623	0.143562	-3.516253
H	-3.232223	0.137772	-2.406790
H	-3.840802	0.557269	0.136758
H	0.510845	0.392180	0.166761
H	1.105659	-0.810607	2.946790
H	0.899316	-2.564261	2.871100
H	-0.517588	-1.520407	2.932638
H	-5.423431	4.446976	0.909427
H	5.609225	-3.889616	-0.251752
H	4.203693	0.640674	-1.791044
H	-4.452741	3.771356	3.088287
H	-6.063956	4.439532	3.314460
H	-5.828092	2.693085	3.381974
H	-7.418268	3.271544	-0.000567
H	-7.823869	4.163619	1.463457
H	-7.627253	2.413288	1.530625
H	6.442092	-0.276699	-2.389748

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	1.729156
S1	C15	1.749002
F2	C25	1.336078
O3	C11	1.215444
O4	C17	1.337937
O4	C20	1.434089
O5	C17	1.208145
N6	H36	1.008874
N6	C17	1.355667
N6	C10	1.436287
N7	C11	1.347894
N7	H37	1.008502
N7	C12	1.441407
N8	C19	1.374014
N8	C15	1.280514
C9	C13	1.523526
C9	C10	1.545452
C9	C14	1.523995
C9	H28	1.096223
C10	C11	1.528602
C10	H27	1.094435
C12	H29	1.095024
C12	C16	1.529867
C12	C15	1.501455
C13	H32	1.090281
C13	H30	1.090804
C13	H31	1.089858
C14	H34	1.090508
C14	H35	1.091259
C14	H33	1.090723
C16	H39	1.090506
C16	H40	1.088001
C16	H38	1.089599
C18	C19	1.402486
C18	C21	1.388768
C19	C22	1.392462
C20	C23	1.518027
C20	C24	1.515837
C20	H41	1.092937
C21	H42	1.081285
C21	C25	1.377322
C22	H43	1.081193
C22	C26	1.379068
C23	H46	1.091028
C23	H44	1.088682
C23	H45	1.090605
C24	H47	1.089883
C24	H48	1.090044
C24	H49	1.090825
C25	C26	1.392352
C26	H50	1.081236

Total SCF energy

	Value	Units
Total Energy	-1588.55263247	Eh
Nuclear Repulsion	2465.91685767	Eh
Electronic Energy	-4054.46949014	Eh
One Electron Energy	-7075.11207653	Eh
Two Electron Energy	3020.64258639	Eh
Potential Energy	-3171.42164648	Eh
Kinetic Energy	1582.86901401	Eh
Virial Ratio	2.00359071
Dispersion correction	-0.023918897	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.88881	50.46021	0.57141
y	27.21564	-27.60734	-0.39170
z	3.28499	-3.34116	-0.05617
μ [Debye]			1.76667

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.55263247	Eh
Final Single Point Energy	-1588.57655137
Nuclear Repulsion	2465.91685767	Eh
Dispersion correction	-0.023918897	Eh

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