benthiavalicarb_CONF647_gas

Title:	benthiavalicarb_CONF647_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399423
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_CONF647_gas
S	1.246779	-0.457517	-0.747887
F	6.235551	0.512497	-1.567384
O	-2.261292	-2.447948	-1.262837
O	-2.115218	2.790495	0.790694
O	-1.402528	1.947060	-1.181426
N	-2.879043	0.824142	0.134327
N	-1.268591	-1.327704	0.436330
N	2.201552	-2.250205	0.853475
C	-4.574147	-0.721516	-0.779238
C	-3.106838	-0.266887	-0.781157
C	-2.175826	-1.464652	-0.559927
C	-0.261592	-2.313938	0.736933
C	-5.495853	0.404787	-1.232109
C	-5.016994	-1.295486	0.563955
C	1.103527	-1.779282	0.396198
C	-0.332144	-2.788913	2.182000
C	-2.070822	1.874785	-0.181674
C	2.964172	-0.584800	-0.604372
C	3.282976	-1.603313	0.308404
C	-1.206182	3.901631	0.707318
C	3.949025	0.154054	-1.249999
C	4.619642	-1.883447	0.585077
C	0.178262	3.480746	1.165818
C	-1.795740	4.995170	1.574965
C	5.255782	-0.163115	-0.955344
C	5.608080	-1.160885	-0.049693
H	-2.868740	0.089895	-1.787378
H	-4.629625	-1.525403	-1.515974
H	-0.454021	-3.160270	0.071510
H	-5.506587	1.237517	-0.526456
H	-6.521329	0.045958	-1.324870
H	-5.196180	0.801019	-2.203202
H	-4.382622	-2.120631	0.889466
H	-6.033726	-1.681958	0.491574
H	-5.029925	-0.545606	1.359984
H	-3.471082	0.914606	0.943865
H	-1.303715	-0.491008	0.995622
H	0.440489	-3.528687	2.378229
H	-1.304798	-3.238503	2.377052
H	-0.183962	-1.962833	2.878745
H	-1.158248	4.242556	-0.329720
H	3.715375	0.935977	-1.959541
H	4.866894	-2.666788	1.288195
H	0.593062	2.695784	0.534410
H	0.858869	4.331394	1.120688
H	0.157899	3.125448	2.197588
H	-1.862466	4.684160	2.618465
H	-2.792203	5.279387	1.237252
H	-1.163948	5.881913	1.531805
H	6.653373	-1.360826	0.141791

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	1.728073
S1	C15	1.754000
F2	C25	1.338279
O3	C11	1.211717
O4	C20	1.438027
O4	C17	1.336411
O5	C17	1.204718
N6	H36	1.006998
N6	C17	1.362692
N6	C10	1.442340
N7	C11	1.354385
N7	H37	1.007026
N7	C12	1.441203
N8	C15	1.279269
N8	C19	1.372971
C9	C10	1.536127
C9	H28	1.091830
C9	C14	1.526343
C9	C13	1.524202
C10	C11	1.533091
C10	H27	1.093830
C12	C16	1.522760
C12	C15	1.505160
C12	H29	1.093661
C13	H31	1.090396
C13	H32	1.090791
C13	H30	1.091559
C14	H34	1.090112
C14	H33	1.090527
C14	H35	1.093686
C16	H38	1.087535
C16	H40	1.090789
C16	H39	1.089143
C18	C21	1.390207
C18	C19	1.404338
C19	C22	1.393449
C20	H41	1.092692
C20	C23	1.517910
C20	C24	1.515328
C21	C25	1.376601
C21	H42	1.081409
C22	C26	1.379144
C22	H43	1.081264
C23	H45	1.090351
C23	H44	1.089450
C23	H46	1.091421
C24	H47	1.090904
C24	H48	1.089848
C24	H49	1.089650
C25	C26	1.392789
C26	H50	1.081333

Total SCF energy

	Value	Units
Total Energy	-1588.54919832	Eh
Nuclear Repulsion	2600.57975436	Eh
Electronic Energy	-4189.12895267	Eh
One Electron Energy	-7344.51114758	Eh
Two Electron Energy	3155.38219491	Eh
Potential Energy	-3171.41478214	Eh
Kinetic Energy	1582.86558382	Eh
Virial Ratio	2.00359071
Dispersion correction	-0.025761844	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.96027	39.95164	-1.00862
y	11.33144	-10.33894	0.99250
z	15.44303	-13.91398	1.52905
μ [Debye]			5.29546

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.54919832	Eh
Final Single Point Energy	-1588.57496016
Nuclear Repulsion	2600.57975436	Eh
Dispersion correction	-0.025761844	Eh

Report data

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