benthiavalicarb_CONF175_gas

Title:	benthiavalicarb_CONF175_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399504
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_CONF175_gas
S	1.693597	-1.283539	-1.137982
F	6.616342	-2.057235	-2.430428
O	-2.238832	-2.101437	0.074219
O	-3.407607	2.816092	1.375877
O	-1.524197	2.447648	0.188777
N	-3.295801	1.030782	0.081576
N	-0.691336	-0.469956	0.351096
N	2.628530	-1.533032	1.257134
C	-3.770677	-0.518993	-1.776205
C	-2.708645	0.092459	-0.852931
C	-1.877139	-0.958082	-0.098058
C	0.181733	-1.209454	1.231103
C	-4.221274	0.510615	-2.808124
C	-4.977265	-1.102804	-1.044146
C	1.543916	-1.338068	0.608710
C	0.254961	-0.593950	2.622882
C	-2.646795	2.130999	0.523432
C	3.387288	-1.573376	-0.957898
C	3.698558	-1.673184	0.407685
C	-2.856632	4.000934	1.978169
C	4.360926	-1.695066	-1.942196
C	5.018249	-1.896533	0.794904
C	-3.614672	4.204788	3.274245
C	-2.987318	5.182480	1.035846
C	5.649827	-1.922598	-1.515085
C	5.995529	-2.021775	-0.170101
H	-2.016051	0.662018	-1.479571
H	-3.277361	-1.339202	-2.304514
H	-0.236110	-2.217123	1.306354
H	-3.386394	0.873645	-3.409518
H	-4.687836	1.374896	-2.332327
H	-4.953918	0.077987	-3.490180
H	-4.688218	-1.805330	-0.266173
H	-5.612705	-1.638179	-1.749839
H	-5.606511	-0.323893	-0.604617
H	-4.171642	0.789212	0.514942
H	-0.517667	0.521536	0.242101
H	0.929164	-1.161829	3.259911
H	-0.735362	-0.591480	3.076160
H	0.620409	0.432412	2.580573
H	-1.799825	3.828070	2.196535
H	4.132713	-1.622142	-2.996482
H	5.261646	-1.971506	1.845517
H	-3.226397	5.080316	3.794146
H	-4.677540	4.368588	3.092690
H	-3.507409	3.348048	3.939020
H	-4.031657	5.365910	0.779298
H	-2.422489	5.026687	0.118370
H	-2.598174	6.081772	1.514299
H	7.026968	-2.198184	0.102430

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	1.753941
S1	C18	1.727722
F2	C25	1.337958
O3	C11	1.211512
O4	C17	1.332235
O4	C20	1.438812
O5	C17	1.213461
N6	C17	1.351637
N6	H36	1.006608
N6	C10	1.448622
N7	C12	1.443440
N7	H37	1.012471
N7	C11	1.358726
N8	C15	1.278613
N8	C19	1.373378
C9	C14	1.527285
C9	H28	1.093258
C9	C13	1.525774
C9	C10	1.534347
C10	H27	1.093966
C10	C11	1.537814
C12	C15	1.503149
C12	C16	1.523567
C12	H29	1.093459
C13	H32	1.090474
C13	H30	1.091096
C13	H31	1.091350
C14	H35	1.093544
C14	H33	1.087351
C14	H34	1.090144
C16	H40	1.090303
C16	H38	1.087585
C16	H39	1.089131
C18	C21	1.389828
C18	C19	1.404161
C19	C22	1.393344
C20	C23	1.515254
C20	C24	1.516939
C20	H41	1.092889
C21	C25	1.376757
C21	H42	1.081165
C22	H43	1.081042
C22	C26	1.379129
C23	H46	1.089695
C23	H45	1.090633
C23	H44	1.089772
C24	H49	1.090448
C24	H48	1.088607
C24	H47	1.090920
C25	C26	1.392238
C26	H50	1.081323

Total SCF energy

	Value	Units
Total Energy	-1588.55055124	Eh
Nuclear Repulsion	2520.76128481	Eh
Electronic Energy	-4109.31183605	Eh
One Electron Energy	-7184.98003880	Eh
Two Electron Energy	3075.66820275	Eh
Potential Energy	-3171.40917628	Eh
Kinetic Energy	1582.85862504	Eh
Virial Ratio	2.00359598
Dispersion correction	-0.024075671	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.13345	47.09225	-1.04120
y	24.92702	-23.75970	1.16733
z	11.85406	-11.41558	0.43848
μ [Debye]			4.12916

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.55055124	Eh
Final Single Point Energy	-1588.57462691
Nuclear Repulsion	2520.76128481	Eh
Dispersion correction	-0.024075671	Eh

Report data

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