benthiavalicarb_CONF44_gas

Title:	benthiavalicarb_CONF44_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399455
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_CONF44_gas
S	2.078125	-2.179758	-1.482474
F	5.749282	-0.029780	1.416855
O	-1.525957	-2.279017	0.568678
O	-0.929120	2.600178	0.536125
O	-2.399769	1.865501	-1.005836
N	-2.130896	0.789470	0.977556
N	-1.828868	-1.135943	-1.362575
N	0.654550	-0.266974	-0.510543
C	-3.703539	-0.900303	1.846810
C	-2.967380	-0.344515	0.628518
C	-2.054551	-1.377441	-0.043730
C	-0.669134	-1.685446	-2.026037
C	-4.626421	-2.041346	1.429607
C	-4.500847	0.196233	2.545531
C	0.587116	-1.280955	-1.288019
C	-0.764011	-3.187859	-2.272522
C	-1.851214	1.757114	0.070404
C	2.847277	-1.074596	-0.400374
C	1.909201	-0.121708	0.023776
C	-0.532182	3.691949	-0.312830
C	4.160520	-1.065493	0.053504
C	2.293310	0.860737	0.934453
C	0.431678	3.228546	-1.390043
C	0.085854	4.730034	0.601969
C	4.497692	-0.075420	0.948832
C	3.591885	0.882501	1.396846
H	-3.712509	0.015378	-0.085711
H	-2.961714	-1.303180	2.544053
H	-0.627408	-1.195284	-3.004101
H	-4.080726	-2.874832	0.991048
H	-5.370316	-1.700079	0.705525
H	-5.168556	-2.427704	2.293077
H	-5.034100	-0.211213	3.405222
H	-5.244976	0.630595	1.873910
H	-3.869042	1.007874	2.903269
H	-1.466509	0.649542	1.723074
H	-2.161711	-0.249895	-1.714006
H	-1.703479	-3.412163	-2.774880
H	-0.722902	-3.750232	-1.343964
H	0.042680	-3.526768	-2.924622
H	-1.425245	4.109707	-0.784304
H	4.891357	-1.796285	-0.264668
H	1.566897	1.588336	1.269685
H	1.354904	2.839427	-0.959561
H	-0.006843	2.456436	-2.018239
H	0.691807	4.071636	-2.031176
H	-0.611833	5.049693	1.375470
H	0.368737	5.608835	0.022791
H	0.986581	4.349362	1.086493
H	3.917591	1.630547	2.106527

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	1.727402
S1	C15	1.751790
F2	C25	1.337014
O3	C11	1.211319
O4	C17	1.333383
O4	C20	1.438836
O5	C17	1.212828
N6	C10	1.451708
N6	H36	1.008359
N6	C17	1.355537
N7	C12	1.444686
N7	C11	1.359635
N7	H37	1.009638
N8	C15	1.279521
N8	C19	1.371404
C9	C10	1.528092
C9	H28	1.094880
C9	C13	1.525696
C9	C14	1.525222
C10	H27	1.093098
C10	C11	1.533659
C12	C15	1.512100
C12	H29	1.094810
C12	C16	1.525451
C13	H31	1.092766
C13	H30	1.088493
C13	H32	1.090304
C14	H35	1.088997
C14	H34	1.092462
C14	H33	1.090614
C16	H39	1.086358
C16	H38	1.088704
C16	H40	1.091258
C18	C21	1.389495
C18	C19	1.402813
C19	C22	1.393582
C20	C23	1.517945
C20	C24	1.515403
C20	H41	1.092873
C21	H42	1.081394
C21	C25	1.376787
C22	C26	1.378615
C22	H43	1.081414
C23	H46	1.090651
C23	H44	1.090447
C23	H45	1.087697
C24	H48	1.089845
C24	H49	1.091322
C24	H47	1.089611
C25	C26	1.392414
C26	H50	1.081344

Total SCF energy

	Value	Units
Total Energy	-1588.54684354	Eh
Nuclear Repulsion	2702.85839176	Eh
Electronic Energy	-4291.40523530	Eh
One Electron Energy	-7549.61550640	Eh
Two Electron Energy	3258.21027110	Eh
Potential Energy	-3171.41635173	Eh
Kinetic Energy	1582.86950819	Eh
Virial Ratio	2.00358674
Dispersion correction	-0.029490492	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.29394	34.27023	-0.02371
y	11.30912	-10.81280	0.49633
z	2.51835	-2.92492	-0.40657
μ [Debye]			1.63190

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.54684354	Eh
Final Single Point Energy	-1588.57633404
Nuclear Repulsion	2702.85839176	Eh
Dispersion correction	-0.029490492	Eh

Report data

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