benthiavalicarb_CONF569_gas

Title:	benthiavalicarb_CONF569_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399444
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_CONF569_gas
S	2.468993	-2.922990	-0.347379
F	6.727305	-0.119666	0.345657
O	-2.939954	-2.410293	-1.207651
O	-1.568137	2.757607	0.670691
O	-1.924655	2.188531	-1.486458
N	-2.644922	0.884020	0.235747
N	-1.252535	-1.391795	-0.108144
N	1.305814	-0.696767	0.219527
C	-4.724298	-0.414452	-0.086540
C	-3.289832	-0.130854	-0.558316
C	-2.481924	-1.429633	-0.655264
C	-0.319990	-2.478909	-0.249712
C	-5.597171	0.826153	-0.228503
C	-4.777739	-0.964546	1.336041
C	1.063389	-1.913953	-0.097389
C	-0.577944	-3.602141	0.756018
C	-2.038281	1.973834	-0.306402
C	3.469541	-1.556630	0.001144
C	2.655658	-0.449851	0.283384
C	-0.856990	3.946217	0.294217
C	4.855885	-1.474493	0.016151
C	3.245704	0.774703	0.587051
C	0.041858	4.287948	1.465900
C	-1.828312	5.064447	-0.035845
C	5.397191	-0.245649	0.321756
C	4.621177	0.875161	0.605929
H	-3.340842	0.252978	-1.581062
H	-5.108886	-1.186303	-0.756235
H	-0.413462	-2.895906	-1.258774
H	-5.267228	1.631503	0.429884
H	-6.632690	0.598873	0.027306
H	-5.586012	1.209682	-1.249674
H	-4.164487	-1.858317	1.456513
H	-5.799819	-1.238945	1.597624
H	-4.457860	-0.228921	2.079103
H	-2.730144	0.845747	1.238262
H	-0.888660	-0.519492	0.243448
H	-0.473585	-3.237510	1.777545
H	0.117659	-4.430057	0.614365
H	-1.586220	-3.986886	0.618371
H	-0.244696	3.728525	-0.584737
H	5.491672	-2.321216	-0.202570
H	2.622073	1.632170	0.800433
H	0.726293	3.470226	1.694899
H	0.639894	5.168319	1.230515
H	-0.537640	4.508362	2.363498
H	-2.470176	5.290940	0.817076
H	-2.455380	4.809517	-0.888435
H	-1.278627	5.971467	-0.290299
H	5.107118	1.813220	0.836399

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	1.729018
S1	C15	1.748249
F2	C25	1.336281
O3	C11	1.215161
O4	C17	1.337926
O4	C20	1.435359
O5	C17	1.204798
N6	H36	1.006858
N6	C17	1.360012
N6	C10	1.440977
N7	H37	1.008432
N7	C11	1.346168
N7	C12	1.439270
N8	C19	1.373726
N8	C15	1.280917
C9	C14	1.526170
C9	C10	1.536455
C9	H28	1.091858
C9	C13	1.523536
C10	H27	1.093590
C10	C11	1.532626
C12	C15	1.502037
C12	H29	1.095824
C12	C16	1.529602
C13	H31	1.090593
C13	H32	1.090875
C13	H30	1.091295
C14	H35	1.093439
C14	H34	1.090123
C14	H33	1.090604
C16	H39	1.090584
C16	H38	1.089662
C16	H40	1.087932
C18	C21	1.388856
C18	C19	1.402507
C19	C22	1.392803
C20	H41	1.093094
C20	C23	1.515767
C20	C24	1.517513
C21	C25	1.377122
C21	H42	1.081205
C22	H43	1.081525
C22	C26	1.379266
C23	H45	1.090003
C23	H46	1.090909
C23	H44	1.090670
C24	H47	1.091221
C24	H49	1.090681
C24	H48	1.088629
C25	C26	1.392540
C26	H50	1.081300

Total SCF energy

	Value	Units
Total Energy	-1588.55098574	Eh
Nuclear Repulsion	2563.59993588	Eh
Electronic Energy	-4152.15092162	Eh
One Electron Energy	-7270.31317640	Eh
Two Electron Energy	3118.16225478	Eh
Potential Energy	-3171.42251967	Eh
Kinetic Energy	1582.87153393	Eh
Virial Ratio	2.00358807
Dispersion correction	-0.025148182	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.60040	43.97710	0.37670
y	18.98616	-18.51985	0.46631
z	8.83498	-7.49686	1.33812
μ [Debye]			3.72694

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.55098574	Eh
Final Single Point Energy	-1588.57613393
Nuclear Repulsion	2563.59993588	Eh
Dispersion correction	-0.025148182	Eh

Report data

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