benthiavalicarb_CONF606_gas

Title:	benthiavalicarb_CONF606_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399432
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_CONF606_gas
S	2.384137	-0.434784	-0.579059
F	7.458451	-0.966918	-1.240589
O	-1.704329	-0.791767	-1.050220
O	-5.382482	1.740953	-0.284263
O	-4.092495	2.556903	1.382726
N	-3.238121	1.212813	-0.230897
N	-0.295030	-0.619284	0.707424
N	2.637274	-2.701665	0.629739
C	-1.059267	2.373921	-0.097152
C	-1.916839	1.159092	0.332771
C	-1.310279	-0.180282	-0.079919
C	0.296015	-1.932585	0.572899
C	-0.706502	2.341940	-1.578101
C	0.180400	2.567452	0.768620
C	1.770381	-1.820626	0.302567
C	0.010278	-2.809672	1.784843
C	-4.231692	1.895437	0.379852
C	3.961350	-1.133987	-0.498197
C	3.892081	-2.353949	0.193044
C	-6.556849	2.357795	0.262355
C	5.160815	-0.638441	-0.994015
C	5.053111	-3.099059	0.387214
C	-7.135101	1.500347	1.373933
C	-7.522262	2.532376	-0.892941
C	6.283274	-1.406111	-0.778746
C	6.251501	-2.622768	-0.101449
H	-2.008498	1.190722	1.424150
H	-1.709506	3.234016	0.084844
H	-0.164700	-2.382752	-0.310517
H	-1.588637	2.194428	-2.200924
H	0.004727	1.547230	-1.812350
H	-0.248602	3.284790	-1.878831
H	0.643318	3.529621	0.548427
H	0.940960	1.806008	0.593033
H	-0.068343	2.571311	1.832428
H	-3.438689	0.616649	-1.018685
H	-0.094536	-0.109842	1.553371
H	0.453567	-3.794662	1.659651
H	-1.065232	-2.924356	1.911588
H	0.425078	-2.376329	2.695748
H	-6.289607	3.337997	0.665139
H	5.226505	0.300132	-1.526921
H	5.001627	-4.040340	0.916726
H	-6.438870	1.401462	2.205217
H	-8.047128	1.956336	1.760795
H	-7.388483	0.504160	1.007984
H	-8.430966	3.022994	-0.544306
H	-7.805795	1.571527	-1.324513
H	-7.092284	3.148587	-1.682209
H	7.168102	-3.180219	0.033702

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	1.727143
S1	C15	1.753431
F2	C25	1.336873
O3	C11	1.212713
O4	C17	1.337622
O4	C20	1.434721
O5	C17	1.209409
N6	C10	1.437496
N6	H36	1.008092
N6	C17	1.351360
N7	C11	1.357705
N7	H37	1.007648
N7	C12	1.446441
N8	C19	1.373372
N8	C15	1.278583
C9	H28	1.093479
C9	C13	1.522720
C9	C10	1.547925
C9	C14	1.524398
C10	C11	1.527138
C10	H27	1.095678
C12	C16	1.523068
C12	C15	1.503120
C12	H29	1.093313
C13	H32	1.090448
C13	H30	1.089876
C13	H31	1.091917
C14	H33	1.090205
C14	H34	1.090449
C14	H35	1.092509
C16	H38	1.087375
C16	H40	1.090685
C16	H39	1.089008
C18	C21	1.389287
C18	C19	1.403894
C19	C22	1.393155
C20	H41	1.092909
C20	C24	1.515655
C20	C23	1.518288
C21	C25	1.376798
C21	H42	1.081306
C22	C26	1.379052
C22	H43	1.081223
C23	H44	1.088829
C23	H46	1.091105
C23	H45	1.090588
C24	H47	1.089952
C24	H49	1.089744
C24	H48	1.090814
C25	C26	1.392837
C26	H50	1.081284

Total SCF energy

	Value	Units
Total Energy	-1588.54946906	Eh
Nuclear Repulsion	2493.86787902	Eh
Electronic Energy	-4082.41734808	Eh
One Electron Energy	-7130.90278254	Eh
Two Electron Energy	3048.48543446	Eh
Potential Energy	-3171.42242038	Eh
Kinetic Energy	1582.87295132	Eh
Virial Ratio	2.00358621
Dispersion correction	-0.024778925	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.33024	47.32299	-0.00724
y	16.59570	-16.64822	-0.05253
z	7.53770	-7.09644	0.44126
μ [Debye]			1.12967

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.54946906	Eh
Final Single Point Energy	-1588.57424798
Nuclear Repulsion	2493.86787902	Eh
Dispersion correction	-0.024778925	Eh

Report data

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