benthiavalicarb_CONF379_gas

Title:	benthiavalicarb_CONF379_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399462
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_CONF379_gas
S	2.533167	-3.361055	-0.094898
F	7.286738	-2.452274	-1.837500
O	-2.329020	-1.030330	0.343907
O	-5.155469	2.239763	0.848284
O	-3.287073	3.338551	1.481229
N	-3.200105	1.473453	0.176203
N	-0.170568	-0.460380	0.640056
N	2.416801	-0.788332	-0.030166
C	-1.072536	1.861003	-1.048338
C	-1.773043	1.312193	0.215688
C	-1.468473	-0.174638	0.410380
C	0.312050	-1.816438	0.714366
C	-1.323639	3.355306	-1.206363
C	-1.486784	1.104544	-2.304612
C	1.723752	-1.839675	0.202892
C	0.224339	-2.387982	2.130883
C	-3.832222	2.433930	0.894887
C	3.934825	-2.478011	-0.590231
C	3.675894	-1.103616	-0.482670
C	-6.000169	3.167531	1.541866
C	5.153355	-2.964427	-1.044863
C	4.666850	-0.190546	-0.835081
C	-7.289275	2.424907	1.834292
C	-6.228040	4.411235	0.701855
C	6.102516	-2.027416	-1.387639
C	5.883650	-0.655779	-1.288560
H	-1.387661	1.861856	1.080961
H	0.005993	1.721484	-0.909544
H	-0.306455	-2.434049	0.056171
H	-0.736319	3.749600	-2.036704
H	-1.057494	3.912693	-0.308666
H	-2.372688	3.559407	-1.421804
H	-0.982374	1.514878	-3.180138
H	-2.561102	1.192119	-2.476128
H	-1.238269	0.043244	-2.256497
H	-3.732247	0.659397	-0.093237
H	0.526121	0.268440	0.621714
H	0.838326	-1.809416	2.820635
H	0.559262	-3.425198	2.162190
H	-0.809331	-2.358801	2.470624
H	-5.521695	3.450948	2.482894
H	5.361444	-4.021508	-1.135824
H	4.472935	0.869978	-0.752698
H	-7.107286	1.532478	2.432688
H	-7.970159	3.067783	2.392022
H	-7.792381	2.123066	0.914647
H	-5.296357	4.941877	0.512450
H	-6.897336	5.095377	1.224783
H	-6.689206	4.158746	-0.254233
H	6.670467	0.030039	-1.570803

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	1.729094
S1	C15	1.748836
F2	C25	1.336137
O3	C11	1.215388
O4	C17	1.338228
O4	C20	1.433641
O5	C17	1.208025
N6	C10	1.436687
N6	H36	1.009188
N6	C17	1.355948
N7	H37	1.008410
N7	C12	1.441296
N7	C11	1.348687
N8	C19	1.374583
N8	C15	1.280607
C9	C10	1.545854
C9	C14	1.523829
C9	C13	1.523472
C9	H28	1.096337
C10	H27	1.095147
C10	C11	1.530142
C12	H29	1.094172
C12	C15	1.501682
C12	C16	1.529992
C13	H31	1.089667
C13	H32	1.090218
C13	H30	1.090816
C14	H35	1.091069
C14	H34	1.091442
C14	H33	1.090573
C16	H38	1.089714
C16	H40	1.088462
C16	H39	1.090399
C18	C21	1.388563
C18	C19	1.402703
C19	C22	1.392797
C20	H41	1.093067
C20	C23	1.516179
C20	C24	1.518006
C21	H42	1.081201
C21	C25	1.377095
C22	H43	1.081250
C22	C26	1.379379
C23	H45	1.089934
C23	H46	1.090858
C23	H44	1.089783
C24	H48	1.090624
C24	H47	1.088801
C24	H49	1.091114
C25	C26	1.392518
C26	H50	1.081244

Total SCF energy

	Value	Units
Total Energy	-1588.55246655	Eh
Nuclear Repulsion	2467.24925040	Eh
Electronic Energy	-4055.80171695	Eh
One Electron Energy	-7077.76829482	Eh
Two Electron Energy	3021.96657787	Eh
Potential Energy	-3171.40962404	Eh
Kinetic Energy	1582.85715749	Eh
Virial Ratio	2.00359812
Dispersion correction	-0.024094513	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.51957	49.12794	0.60837
y	30.03704	-30.42636	-0.38931
z	4.34638	-4.44343	-0.09705
μ [Debye]			1.85238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.55246655	Eh
Final Single Point Energy	-1588.57656106
Nuclear Repulsion	2467.2492504	Eh
Dispersion correction	-0.024094513	Eh

Report data

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