benthiavalicarb_CONF701_gas

Title:	benthiavalicarb_CONF701_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399413
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_CONF701_gas
S	2.365979	-2.378202	-1.309108
F	6.569897	0.177231	0.203574
O	-3.121297	-2.118654	-1.486967
O	-1.581066	2.686641	0.779492
O	-2.314647	2.138473	-1.286198
N	-2.791902	0.856160	0.528036
N	-1.379673	-1.297027	-0.309235
N	1.178845	-0.655902	0.193504
C	-4.681939	-0.723869	0.653200
C	-3.531263	-0.150831	-0.189975
C	-2.656714	-1.285157	-0.735119
C	-0.411755	-2.236451	-0.812305
C	-5.692455	0.359472	1.012469
C	-4.198513	-1.465007	1.897337
C	0.953515	-1.659109	-0.570127
C	-0.537244	-3.614547	-0.157370
C	-2.235178	1.924462	-0.103161
C	3.344489	-1.204845	-0.499620
C	2.520031	-0.366291	0.264895
C	-0.862628	3.825089	0.280154
C	4.723546	-1.043793	-0.539485
C	3.093516	0.655797	1.017138
C	0.438597	3.396193	-0.373573
C	-0.632813	4.727919	1.475694
C	5.247638	-0.016552	0.213597
C	4.461431	0.829612	0.991125
H	-3.968487	0.321460	-1.073220
H	-5.177886	-1.451306	0.006584
H	-0.560423	-2.353505	-1.891077
H	-6.557067	-0.074370	1.515990
H	-6.054158	0.878622	0.124037
H	-5.269148	1.110054	1.682028
H	-3.508425	-2.273315	1.654461
H	-5.043898	-1.908263	2.423988
H	-3.701497	-0.805741	2.614462
H	-2.722430	0.805847	1.530820
H	-1.032465	-0.544727	0.265196
H	0.194178	-4.313802	-0.563690
H	-1.529365	-4.018509	-0.347488
H	-0.381490	-3.542820	0.918755
H	-1.484401	4.342048	-0.455560
H	5.367136	-1.683130	-1.127804
H	2.463223	1.297878	1.616742
H	0.990521	4.274422	-0.710099
H	1.071037	2.854083	0.330567
H	0.266393	2.761948	-1.240852
H	-1.573076	5.026334	1.938929
H	-0.113237	5.633149	1.162102
H	-0.019103	4.235701	2.231670
H	4.933282	1.614490	1.565987

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	1.748783
S1	C18	1.729023
F2	C25	1.336421
O3	C11	1.214837
O4	C17	1.337107
O4	C20	1.435812
O5	C17	1.204862
N6	H36	1.006446
N6	C17	1.360008
N6	C10	1.440911
N7	H37	1.008206
N7	C11	1.346236
N7	C12	1.439605
N8	C19	1.373955
N8	C15	1.280754
C9	C14	1.526716
C9	H28	1.092355
C9	C10	1.537326
C9	C13	1.524416
C10	C11	1.532551
C10	H27	1.092861
C12	C15	1.501977
C12	H29	1.095241
C12	C16	1.530959
C13	H30	1.090553
C13	H32	1.091271
C13	H31	1.090714
C14	H35	1.093583
C14	H33	1.090217
C14	H34	1.090189
C16	H40	1.089701
C16	H38	1.090427
C16	H39	1.087950
C18	C21	1.389002
C18	C19	1.402636
C19	C22	1.392630
C20	C24	1.515663
C20	H41	1.093217
C20	C23	1.518057
C21	C25	1.377327
C21	H42	1.081240
C22	C26	1.379159
C22	H43	1.081232
C23	H44	1.090484
C23	H46	1.088161
C23	H45	1.090723
C24	H48	1.089835
C24	H49	1.091063
C24	H47	1.089831
C25	C26	1.392359
C26	H50	1.081269

Total SCF energy

	Value	Units
Total Energy	-1588.54999604	Eh
Nuclear Repulsion	2597.29763733	Eh
Electronic Energy	-4185.84763337	Eh
One Electron Energy	-7337.69081239	Eh
Two Electron Energy	3151.84317901	Eh
Potential Energy	-3171.41556877	Eh
Kinetic Energy	1582.86557273	Eh
Virial Ratio	2.00359122
Dispersion correction	-0.026420369	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.89925	38.48721	0.58796
y	11.89374	-11.63019	0.26356
z	13.34499	-11.91615	1.42883
μ [Debye]			3.98401

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.54999604	Eh
Final Single Point Energy	-1588.57641641
Nuclear Repulsion	2597.29763733	Eh
Dispersion correction	-0.026420369	Eh

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