benthiavalicarb_CONF63_gas

Title:	benthiavalicarb_CONF63_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399427
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_CONF63_gas
S	1.656475	-1.136522	-1.085934
F	6.416572	-2.347919	-2.615420
O	-2.152521	-1.756257	0.501892
O	-3.848152	2.754123	1.418981
O	-1.891204	2.675201	0.296371
N	-3.461630	1.049954	0.067479
N	-0.586481	-0.116955	0.391303
N	2.735700	-1.248698	1.258961
C	-3.540698	-0.612620	-1.751004
C	-2.667099	0.206419	-0.800909
C	-1.784180	-0.679742	0.086330
C	0.332580	-0.685295	1.347499
C	-2.663976	-1.429661	-2.696059
C	-4.474642	0.290246	-2.550465
C	1.629094	-1.016896	0.661989
C	0.551713	0.228039	2.547547
C	-2.971720	2.203986	0.579775
C	3.331417	-1.545227	-0.986335
C	3.728610	-1.555050	0.360434
C	-3.477963	3.978019	2.077501
C	4.224557	-1.814773	-2.016122
C	5.051121	-1.853054	0.682467
C	-2.599410	3.684140	3.279601
C	-4.775714	4.659612	2.461031
C	5.522062	-2.095716	-1.653309
C	5.949387	-2.124490	-0.328350
H	-2.038136	0.866542	-1.404682
H	-4.138101	-1.310099	-1.154649
H	-0.108952	-1.626171	1.686852
H	-2.025277	-2.135060	-2.166683
H	-2.026666	-0.779119	-3.299807
H	-3.282023	-2.007361	-3.383522
H	-3.909942	0.998548	-3.160715
H	-5.148035	0.867225	-1.917935
H	-5.089453	-0.305175	-3.225960
H	-4.293346	0.657488	0.479021
H	-0.458302	0.855141	0.145055
H	0.952685	1.194348	2.239668
H	1.257960	-0.219605	3.243082
H	-0.392529	0.394631	3.064572
H	-2.929852	4.607478	1.372459
H	3.931735	-1.805508	-3.057064
H	5.358421	-1.865835	1.718989
H	-2.350368	4.613222	3.793118
H	-3.112923	3.036564	3.991799
H	-1.663232	3.210661	2.986987
H	-5.351142	4.056465	3.164425
H	-5.396846	4.853505	1.586948
H	-4.563231	5.616155	2.938024
H	6.981950	-2.357415	-0.107387

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	1.752226
S1	C18	1.726960
F2	C25	1.337689
O3	C11	1.211302
O4	C20	1.438266
O4	C17	1.332310
O5	C17	1.212385
N6	C17	1.354344
N6	C10	1.448078
N6	H36	1.007545
N7	C12	1.442912
N7	H37	1.010959
N7	C11	1.358021
N8	C19	1.373708
N8	C15	1.278548
C9	C10	1.528620
C9	H28	1.094992
C9	C14	1.525305
C9	C13	1.526213
C10	H27	1.093572
C10	C11	1.533630
C12	C16	1.523914
C12	C15	1.503606
C12	H29	1.093325
C13	H30	1.088928
C13	H32	1.090103
C13	H31	1.092648
C14	H33	1.092238
C14	H34	1.089246
C14	H35	1.090327
C16	H38	1.090560
C16	H39	1.087630
C16	H40	1.089340
C18	C21	1.389538
C18	C19	1.404153
C19	C22	1.393394
C20	C24	1.515197
C20	H41	1.092579
C20	C23	1.517651
C21	C25	1.376256
C21	H42	1.081384
C22	H43	1.081191
C22	C26	1.379243
C23	H45	1.090998
C23	H44	1.090374
C23	H46	1.089144
C24	H49	1.089792
C24	H47	1.090718
C24	H48	1.089688
C25	C26	1.392462
C26	H50	1.081326

Total SCF energy

	Value	Units
Total Energy	-1588.55165090	Eh
Nuclear Repulsion	2533.39188917	Eh
Electronic Energy	-4121.94354007	Eh
One Electron Energy	-7210.20278731	Eh
Two Electron Energy	3088.25924724	Eh
Potential Energy	-3171.42814766	Eh
Kinetic Energy	1582.87649676	Eh
Virial Ratio	2.00358534
Dispersion correction	-0.024910669	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.82908	42.84058	-0.98850
y	22.75353	-21.68448	1.06904
z	11.42470	-11.12417	0.30053
μ [Debye]			3.77890

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.5516509	Eh
Final Single Point Energy	-1588.57656157
Nuclear Repulsion	2533.39188917	Eh
Dispersion correction	-0.024910669	Eh

Report data

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