benthiavalicarb_CONF73_gas

Title:	benthiavalicarb_CONF73_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399407
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_CONF73_gas
S	1.662761	-1.111954	-1.058028
F	6.379556	-2.364027	-2.681450
O	-2.158281	-1.760853	0.458528
O	-3.831031	2.714235	1.557316
O	-1.830400	2.670180	0.512865
N	-3.410800	1.084112	0.128056
N	-0.553955	-0.156969	0.484476
N	2.733446	-1.435942	1.271664
C	-3.433009	-0.478417	-1.779313
C	-2.591029	0.278071	-0.751370
C	-1.754648	-0.671512	0.114922
C	0.341604	-0.823424	1.399249
C	-2.523268	-1.238441	-2.740714
C	-4.339671	0.472908	-2.553413
C	1.634414	-1.129145	0.695058
C	0.570564	-0.022725	2.674644
C	-2.928720	2.201598	0.721776
C	3.324832	-1.575387	-0.990237
C	3.719252	-1.699962	0.351954
C	-3.493539	3.919303	2.264796
C	4.209246	-1.795332	-2.039007
C	5.031759	-2.061952	0.648307
C	-4.373416	3.941839	3.497965
C	-3.707319	5.131266	1.377301
C	5.495807	-2.147603	-1.700754
C	5.921193	-2.286545	-0.381956
H	-1.930695	0.961184	-1.292798
H	-4.050654	-1.209065	-1.247010
H	-0.125988	-1.778496	1.653287
H	-3.116279	-1.779791	-3.478007
H	-1.896866	-1.969785	-2.231849
H	-1.871057	-0.552578	-3.286917
H	-5.042818	1.002144	-1.911488
H	-4.922537	-0.077788	-3.292250
H	-3.756137	1.224119	-3.090206
H	-4.264419	0.682615	0.481782
H	-0.395012	0.824791	0.304115
H	1.264451	-0.543140	3.330900
H	-0.373307	0.114735	3.200289
H	0.990068	0.959426	2.454772
H	-2.443845	3.871212	2.565657
H	3.916596	-1.698253	-3.075480
H	5.338823	-2.162350	1.680168
H	-4.209340	3.063238	4.121473
H	-4.146863	4.823175	4.097505
H	-5.430432	3.982002	3.231704
H	-3.054493	5.110704	0.506268
H	-3.485792	6.042039	1.934444
H	-4.742712	5.190631	1.038559
H	6.945489	-2.568518	-0.180265

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	1.753399
S1	C18	1.726802
F2	C25	1.337765
O3	C11	1.211465
O4	C20	1.437574
O4	C17	1.332325
O5	C17	1.212237
N6	C10	1.447452
N6	H36	1.007466
N6	C17	1.354134
N7	H37	1.010765
N7	C11	1.357567
N7	C12	1.443259
N8	C15	1.278464
N8	C19	1.373822
C9	C13	1.526289
C9	C14	1.525217
C9	H28	1.094842
C9	C10	1.529010
C10	H27	1.093540
C10	C11	1.533526
C12	C15	1.503565
C12	C16	1.523212
C12	H29	1.093316
C13	H31	1.089122
C13	H30	1.090102
C13	H32	1.092760
C14	H35	1.092235
C14	H33	1.089300
C14	H34	1.090357
C16	H40	1.090389
C16	H38	1.087650
C16	H39	1.089078
C18	C21	1.389418
C18	C19	1.404480
C19	C22	1.393390
C20	H41	1.093018
C20	C23	1.515057
C20	C24	1.517301
C21	C25	1.376136
C21	H42	1.081362
C22	H43	1.081252
C22	C26	1.379484
C23	H44	1.089781
C23	H46	1.090775
C23	H45	1.089737
C24	H48	1.090408
C24	H49	1.091013
C24	H47	1.088716
C25	C26	1.392654
C26	H50	1.081374

Total SCF energy

	Value	Units
Total Energy	-1588.55147134	Eh
Nuclear Repulsion	2526.05433310	Eh
Electronic Energy	-4114.60580444	Eh
One Electron Energy	-7195.56240719	Eh
Two Electron Energy	3080.95660275	Eh
Potential Energy	-3171.42772083	Eh
Kinetic Energy	1582.87624949	Eh
Virial Ratio	2.00358539
Dispersion correction	-0.024494368	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.60538	43.62907	-0.97631
y	24.66295	-23.58381	1.07913
z	9.65371	-9.35716	0.29655
μ [Debye]			3.77494

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.55147134	Eh
Final Single Point Energy	-1588.57596571
Nuclear Repulsion	2526.0543331	Eh
Dispersion correction	-0.024494368	Eh

Report data

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