benthiavalicarb_CONF308_gas

Title:	benthiavalicarb_CONF308_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399477
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_CONF308_gas
S	2.650252	-3.132399	-1.104623
F	7.623508	-1.981274	-0.460416
O	-2.268896	-0.798278	-0.975585
O	-5.198347	2.148160	0.530224
O	-3.591942	2.441105	2.089578
N	-3.142158	1.507633	0.061501
N	-0.356181	-0.792713	0.220514
N	2.314051	-0.991648	0.287702
C	-0.768142	2.167356	-0.266203
C	-1.777042	1.161733	0.338209
C	-1.513225	-0.243112	-0.202603
C	0.169343	-2.012847	-0.337906
C	-0.979414	3.561921	0.310601
C	-0.828830	2.194777	-1.789201
C	1.668891	-1.922103	-0.310770
C	-0.328890	-3.254343	0.403112
C	-3.947800	2.063724	0.998439
C	4.061382	-2.284478	-0.575407
C	3.672355	-1.156765	0.162304
C	-6.190281	2.766870	1.359867
C	5.396863	-2.590924	-0.801221
C	4.646258	-0.312132	0.689276
C	-7.528391	2.252034	0.867667
C	-6.088228	4.279487	1.273299
C	6.326593	-1.727890	-0.264815
C	5.977571	-0.599944	0.473462
H	-1.638771	1.156848	1.424092
H	0.234214	1.834466	0.027180
H	-0.157012	-2.080867	-1.380358
H	-1.932183	3.982565	-0.011985
H	-0.192194	4.234637	-0.032068
H	-0.971470	3.560127	1.400176
H	-1.826885	2.466480	-2.137148
H	-0.565936	1.236725	-2.239361
H	-0.134310	2.937914	-2.182567
H	-3.570907	1.056700	-0.732684
H	0.269889	-0.262877	0.807588
H	0.055093	-4.169247	-0.049189
H	-1.415897	-3.289458	0.360377
H	-0.018820	-3.232309	1.447453
H	-6.036870	2.452962	2.395704
H	5.707940	-3.456813	-1.369180
H	4.350546	0.558383	1.258223
H	-8.332270	2.664678	1.477173
H	-7.709548	2.544592	-0.167577
H	-7.584696	1.165482	0.930513
H	-6.871869	4.740624	1.875559
H	-6.213496	4.620669	0.244395
H	-5.130780	4.637843	1.647672
H	6.755698	0.038436	0.868484

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	1.729256
S1	C15	1.748739
F2	C25	1.335834
O3	C11	1.215216
O4	C17	1.337992
O4	C20	1.433542
O5	C17	1.208154
N6	C10	1.435185
N6	H36	1.008908
N6	C17	1.355046
N7	H37	1.008636
N7	C12	1.441088
N7	C11	1.349014
N8	C19	1.374037
N8	C15	1.280682
C9	H28	1.096178
C9	C10	1.547408
C9	C14	1.524453
C9	C13	1.523860
C10	C11	1.528289
C10	H27	1.094662
C12	C15	1.502536
C12	C16	1.529267
C12	H29	1.094459
C13	H30	1.090308
C13	H32	1.089605
C13	H31	1.090726
C14	H33	1.091331
C14	H34	1.090697
C14	H35	1.090572
C16	H38	1.090444
C16	H40	1.089622
C16	H39	1.088413
C18	C19	1.402603
C18	C21	1.388672
C19	C22	1.392692
C20	H41	1.093175
C20	C24	1.518525
C20	C23	1.515868
C21	H42	1.081254
C21	C25	1.377301
C22	C26	1.379060
C22	H43	1.081177
C23	H46	1.089823
C23	H45	1.090935
C23	H44	1.089951
C24	H48	1.091211
C24	H47	1.090623
C24	H49	1.088706
C25	C26	1.392527
C26	H50	1.081228

Total SCF energy

	Value	Units
Total Energy	-1588.55235802	Eh
Nuclear Repulsion	2470.05007184	Eh
Electronic Energy	-4058.60242986	Eh
One Electron Energy	-7083.36292512	Eh
Two Electron Energy	3024.76049526	Eh
Potential Energy	-3171.41586887	Eh
Kinetic Energy	1582.86351085	Eh
Virial Ratio	2.00359402
Dispersion correction	-0.024204200	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.53039	49.15799	0.62760
y	29.53291	-29.85792	-0.32500
z	4.62590	-4.76392	-0.13802
μ [Debye]			1.83038

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.55235802	Eh
Final Single Point Energy	-1588.57656222
Nuclear Repulsion	2470.05007184	Eh
Dispersion correction	-0.024204200	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License