benthiavalicarb_CONF127_gas

Title:	benthiavalicarb_CONF127_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399515
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_CONF127_gas
S	1.697576	-0.943159	-1.207105
F	5.731869	-3.991308	-2.164264
O	-1.069133	-1.131400	1.156344
O	-4.056614	2.710367	1.344525
O	-2.563102	2.764531	-0.345124
N	-3.415626	0.804494	0.426934
N	-0.321849	0.709879	0.081673
N	2.955799	-0.531032	1.012235
C	-3.259514	-1.376586	-0.714361
C	-2.575987	-0.048740	-0.390721
C	-1.251352	-0.240821	0.356525
C	0.901912	0.809819	0.841228
C	-2.369794	-2.213236	-1.629326
C	-4.619905	-1.149596	-1.366032
C	1.900001	-0.207791	0.369342
C	1.482557	2.213328	0.703976
C	-3.281469	2.151925	0.415861
C	3.198099	-1.764244	-0.964075
C	3.720852	-1.415229	0.292143
C	-4.006739	4.139319	1.495058
C	3.859760	-2.641133	-1.814855
C	4.934374	-1.961093	0.704983
C	-2.785768	4.545645	2.300213
C	-5.302865	4.536029	2.172393
C	5.058576	-3.151071	-1.369888
C	5.604912	-2.830447	-0.130002
H	-2.397332	0.479399	-1.331493
H	-3.397168	-1.928991	0.220984
H	0.704834	0.600415	1.896298
H	-2.856281	-3.158636	-1.869981
H	-1.409347	-2.450335	-1.174273
H	-2.181434	-1.695468	-2.572776
H	-5.091352	-2.104509	-1.599830
H	-4.519611	-0.596388	-2.302361
H	-5.306023	-0.592947	-0.728801
H	-3.906810	0.381024	1.198266
H	-0.617536	1.515939	-0.449401
H	1.715529	2.442412	-0.336826
H	2.401403	2.293814	1.280189
H	0.775717	2.957395	1.072903
H	-3.957109	4.598068	0.504546
H	3.467783	-2.917126	-2.784071
H	5.337648	-1.695345	1.672356
H	-1.860889	4.272308	1.794523
H	-2.776399	5.627329	2.437222
H	-2.795844	4.083522	3.288401
H	-6.168675	4.226534	1.587547
H	-5.344948	5.619386	2.282458
H	-5.384732	4.095555	3.166805
H	6.550151	-3.266062	0.163588

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	1.751264
S1	C18	1.727661
F2	C25	1.338041
O3	C11	1.210804
O4	C20	1.437724
O4	C17	1.332338
O5	C17	1.212615
N6	C17	1.354138
N6	H36	1.007741
N6	C10	1.449676
N7	H37	1.009556
N7	C11	1.357700
N7	C12	1.443781
N8	C15	1.277695
N8	C19	1.373187
C9	H28	1.094975
C9	C10	1.528112
C9	C14	1.525406
C9	C13	1.526023
C10	H27	1.093572
C10	C11	1.532948
C12	C16	1.525065
C12	H29	1.093555
C12	C15	1.501462
C13	H30	1.090122
C13	H32	1.092548
C13	H31	1.088920
C14	H34	1.092158
C14	H33	1.090313
C14	H35	1.089348
C16	H39	1.087556
C16	H40	1.090580
C16	H38	1.090882
C18	C21	1.389445
C18	C19	1.404694
C19	C22	1.393212
C20	C24	1.515290
C20	H41	1.092716
C20	C23	1.517941
C21	C25	1.376660
C21	H42	1.081294
C22	C26	1.379347
C22	H43	1.081232
C23	H44	1.088961
C23	H46	1.090951
C23	H45	1.090367
C24	H48	1.089747
C24	H49	1.090676
C24	H47	1.089706
C25	C26	1.392336
C26	H50	1.081403

Total SCF energy

	Value	Units
Total Energy	-1588.55079888	Eh
Nuclear Repulsion	2548.64831882	Eh
Electronic Energy	-4137.19911769	Eh
One Electron Energy	-7240.85870720	Eh
Two Electron Energy	3103.65958951	Eh
Potential Energy	-3171.42972946	Eh
Kinetic Energy	1582.87893058	Eh
Virial Ratio	2.00358326
Dispersion correction	-0.025164573	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.34086	41.16485	-1.17601
y	25.57502	-24.36731	1.20772
z	9.10995	-9.01055	0.09940
μ [Debye]			4.29215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.55079888	Eh
Final Single Point Energy	-1588.57596345
Nuclear Repulsion	2548.64831882	Eh
Dispersion correction	-0.025164573	Eh

Report data

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