benthiavalicarb_CONF714_gas

Title:	benthiavalicarb_CONF714_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399409
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_CONF714_gas
S	1.467294	-0.655488	-0.675696
F	6.477619	0.055759	-1.606556
O	-2.120821	-2.445903	-1.042929
O	-2.439452	2.895339	1.088815
O	-1.638464	2.413893	-0.966850
N	-2.666126	0.837762	0.322113
N	-1.051631	-1.299987	0.590567
N	2.361387	-2.439502	0.966557
C	-4.240574	-0.509780	-1.043373
C	-2.780836	-0.170960	-0.705597
C	-1.968059	-1.431547	-0.398141
C	-0.107139	-2.330824	0.940712
C	-4.964038	0.712068	-1.597284
C	-4.995063	-1.105163	0.141390
C	1.279690	-1.918208	0.525370
C	-0.165840	-2.684698	2.420824
C	-2.202184	2.093459	0.047718
C	3.177226	-0.871902	-0.570511
C	3.462020	-1.877406	0.367981
C	-2.040875	4.273081	0.983360
C	4.183112	-0.199087	-1.254067
C	4.788864	-2.219340	0.622315
C	-1.932623	4.788861	2.404118
C	-3.048988	5.053779	0.160013
C	5.478614	-0.567793	-0.970796
C	5.798590	-1.562368	-0.049499
H	-2.315506	0.247504	-1.603515
H	-4.198897	-1.269071	-1.826797
H	-0.378136	-3.210542	0.350300
H	-5.966778	0.444067	-1.931752
H	-4.435433	1.142107	-2.448992
H	-5.074686	1.497344	-0.846349
H	-5.113474	-0.391003	0.961286
H	-4.508491	-1.998957	0.532394
H	-6.002436	-1.393903	-0.158859
H	-3.259313	0.747444	1.132098
H	-1.016522	-0.420634	1.081183
H	-1.158995	-3.052097	2.675115
H	0.054593	-1.817565	3.044805
H	0.563628	-3.455903	2.657102
H	-1.061993	4.321169	0.499676
H	3.973352	0.576995	-1.977341
H	5.012257	-2.995179	1.341623
H	-1.208867	4.216070	2.983744
H	-1.604881	5.828040	2.395821
H	-2.894529	4.746630	2.916914
H	-4.043408	5.002126	0.606424
H	-3.103762	4.686264	-0.863391
H	-2.757998	6.103772	0.117047
H	6.836347	-1.809083	0.128052

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	1.726779
S1	C15	1.752774
F2	C25	1.338290
O3	C11	1.211613
O4	C20	1.438109
O4	C17	1.335362
O5	C17	1.204079
N6	H36	1.008020
N6	C17	1.366495
N6	C10	1.444599
N7	H37	1.007571
N7	C12	1.441281
N7	C11	1.354508
N8	C19	1.373185
N8	C15	1.279243
C9	C10	1.536140
C9	H28	1.091793
C9	C13	1.524182
C9	C14	1.525581
C10	C11	1.531083
C10	H27	1.094487
C12	C15	1.505342
C12	H29	1.093586
C12	C16	1.522959
C13	H30	1.090496
C13	H32	1.092156
C13	H31	1.090763
C14	H34	1.090185
C14	H33	1.093744
C14	H35	1.090101
C16	H39	1.090808
C16	H38	1.089038
C16	H40	1.087524
C18	C21	1.389869
C18	C19	1.404604
C19	C22	1.393600
C20	C23	1.515355
C20	C24	1.517788
C20	H41	1.092919
C21	C25	1.376413
C21	H42	1.081401
C22	C26	1.379309
C22	H43	1.081312
C23	H46	1.090874
C23	H45	1.089668
C23	H44	1.089898
C24	H49	1.090416
C24	H48	1.088771
C24	H47	1.091248
C25	C26	1.392965
C26	H50	1.081357

Total SCF energy

	Value	Units
Total Energy	-1588.54980805	Eh
Nuclear Repulsion	2548.66841607	Eh
Electronic Energy	-4137.21822412	Eh
One Electron Energy	-7240.62511031	Eh
Two Electron Energy	3103.40688618	Eh
Potential Energy	-3171.42225525	Eh
Kinetic Energy	1582.87244720	Eh
Virial Ratio	2.00358675
Dispersion correction	-0.024696033	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.36728	46.39042	-0.97686
y	16.82593	-15.82266	1.00328
z	12.79441	-11.37563	1.41878
μ [Debye]			5.06690

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.54980805	Eh
Final Single Point Energy	-1588.57450408
Nuclear Repulsion	2548.66841607	Eh
Dispersion correction	-0.024696033	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License