benthiavalicarb_CONF69_gas

Title:	benthiavalicarb_CONF69_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399416
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_CONF69_gas
S	1.784038	-1.188838	-1.140154
F	6.761225	-1.909977	-2.251373
O	-2.291362	-1.863578	0.371381
O	-3.698443	2.741523	1.390902
O	-1.803360	2.559985	0.177330
N	-3.462601	1.015944	0.034057
N	-0.651752	-0.302527	0.202925
N	2.676309	-1.155896	1.284013
C	-3.754637	-0.622580	-1.777996
C	-2.771959	0.136408	-0.886599
C	-1.890031	-0.802120	-0.052215
C	0.228782	-0.890173	1.185421
C	-2.998278	-1.490633	-2.778985
C	-4.682352	0.340666	-2.512181
C	1.600823	-1.058883	0.599322
C	0.265139	-0.090461	2.482011
C	-2.891372	2.144906	0.514209
C	3.482237	-1.406331	-0.900126
C	3.766474	-1.355951	0.474050
C	-3.235075	3.944413	2.028300
C	4.481762	-1.591842	-1.848212
C	5.082263	-1.499618	0.908803
C	-2.313366	3.605491	3.185316
C	-4.476336	4.689935	2.474457
C	5.767389	-1.729251	-1.374429
C	6.084616	-1.687897	-0.019136
H	-2.144544	0.763035	-1.526931
H	-4.353349	-1.283551	-1.142643
H	-0.163274	-1.889455	1.392980
H	-2.358437	-0.882047	-3.422244
H	-3.697837	-2.020954	-3.425310
H	-2.376974	-2.240388	-2.291789
H	-5.281383	0.949283	-1.836148
H	-5.371149	-0.211480	-3.152010
H	-4.116171	1.021561	-3.151594
H	-4.299063	0.675061	0.480031
H	-0.498857	0.671161	-0.025218
H	-0.733021	-0.047366	2.915757
H	0.610798	0.928456	2.304699
H	0.938930	-0.551103	3.200812
H	-2.691941	4.546196	1.295840
H	4.276567	-1.629831	-2.909286
H	5.302730	-1.462101	1.966633
H	-2.822773	2.986407	3.925160
H	-1.419910	3.082725	2.846739
H	-1.989412	4.520603	3.681962
H	-5.049134	4.113461	3.201795
H	-5.127017	4.921577	1.631289
H	-4.192717	5.631527	2.944173
H	7.114432	-1.803884	0.289400

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	1.728814
S1	C15	1.753919
F2	C25	1.337686
O3	C11	1.211278
O4	C20	1.438030
O4	C17	1.332631
O5	C17	1.212249
N6	C17	1.353294
N6	C10	1.448509
N6	H36	1.007354
N7	C12	1.444287
N7	H37	1.011679
N7	C11	1.359421
N8	C15	1.278626
N8	C19	1.372779
C9	C10	1.528498
C9	H28	1.094994
C9	C13	1.525639
C9	C14	1.525623
C10	H27	1.093771
C10	C11	1.534545
C12	C16	1.523813
C12	C15	1.501490
C12	H29	1.093322
C13	H30	1.092500
C13	H32	1.088812
C13	H31	1.090119
C14	H33	1.089162
C14	H34	1.090270
C14	H35	1.092258
C16	H39	1.090464
C16	H40	1.087594
C16	H38	1.089181
C18	C21	1.390083
C18	C19	1.404168
C19	C22	1.393180
C20	C23	1.517597
C20	C24	1.515120
C20	H41	1.092536
C21	C25	1.377022
C21	H42	1.081400
C22	C26	1.378851
C22	H43	1.081211
C23	H46	1.090428
C23	H44	1.090931
C23	H45	1.089120
C24	H49	1.089802
C24	H47	1.090615
C24	H48	1.089943
C25	C26	1.392538
C26	H50	1.081281

Total SCF energy

	Value	Units
Total Energy	-1588.55170587	Eh
Nuclear Repulsion	2528.80758004	Eh
Electronic Energy	-4117.35928591	Eh
One Electron Energy	-7201.02388048	Eh
Two Electron Energy	3083.66459457	Eh
Potential Energy	-3171.42134687	Eh
Kinetic Energy	1582.86964100	Eh
Virial Ratio	2.00358972
Dispersion correction	-0.024858294	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.57420	44.58715	-0.98705
y	21.18604	-20.16347	1.02257
z	10.62744	-10.34128	0.28616
μ [Debye]			3.68500

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.55170587	Eh
Final Single Point Energy	-1588.57656416
Nuclear Repulsion	2528.80758004	Eh
Dispersion correction	-0.024858294	Eh

Report data

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