benthiavalicarb_CONF244_gas

Title:	benthiavalicarb_CONF244_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399484
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_CONF244_gas
S	2.560597	-2.529014	-1.939297
F	7.038435	-1.646768	0.438122
O	-0.976871	0.415053	-1.655230
O	-4.133332	3.222083	-0.267588
O	-4.513753	1.521661	1.168737
N	-2.523412	1.758493	0.089970
N	-1.071137	-1.501846	-0.460673
N	1.586337	-1.624762	0.269538
C	-0.918836	0.732487	1.687163
C	-1.942992	0.526814	0.545119
C	-1.285185	-0.172064	-0.640700
C	-0.189860	-2.243882	-1.321548
C	-1.606903	1.296725	2.924514
C	0.251374	1.613007	1.264724
C	1.242650	-2.072874	-0.878280
C	-0.577929	-3.719822	-1.346527
C	-3.793889	2.112195	0.398634
C	3.672420	-2.059212	-0.702144
C	2.952639	-1.595951	0.409668
C	-5.429355	3.783333	-0.019910
C	5.060979	-2.088941	-0.719398
C	3.642613	-1.149479	1.534216
C	-5.774561	4.607385	-1.244557
C	-5.409897	4.614885	1.250383
C	5.702168	-1.638297	0.412972
C	5.021670	-1.171668	1.534677
H	-2.750465	-0.105126	0.927147
H	-0.515575	-0.254201	1.941727
H	-0.293649	-1.831154	-2.326930
H	-0.907585	1.336891	3.760831
H	-2.462687	0.694676	3.230352
H	-1.964940	2.311775	2.749492
H	0.819658	1.184680	0.440090
H	0.941151	1.745592	2.099158
H	-0.088897	2.605916	0.966165
H	-2.072247	2.214058	-0.688492
H	-1.206106	-1.872866	0.466277
H	-1.605499	-3.830818	-1.689473
H	-0.490788	-4.167906	-0.355433
H	0.067378	-4.283896	-2.018590
H	-6.154431	2.973075	0.090324
H	5.625263	-2.441940	-1.571498
H	3.091016	-0.787552	2.390951
H	-6.766437	5.044377	-1.130280
H	-5.064727	5.423058	-1.388719
H	-5.780412	3.996107	-2.146714
H	-5.173036	4.006517	2.121811
H	-6.390016	5.063232	1.417302
H	-4.680674	5.423300	1.177336
H	5.583038	-0.828894	2.392903

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	1.752371
S1	C18	1.728413
F2	C25	1.336530
O3	C11	1.212038
O4	C20	1.433883
O4	C17	1.338254
O5	C17	1.208302
N6	H36	1.008510
N6	C17	1.354434
N6	C10	1.435647
N7	H37	1.007526
N7	C11	1.358877
N7	C12	1.438184
N8	C19	1.373771
N8	C15	1.279223
C9	H28	1.095890
C9	C14	1.524192
C9	C13	1.524086
C9	C10	1.547728
C10	H27	1.094215
C10	C11	1.525551
C12	C15	1.509243
C12	H29	1.091746
C12	C16	1.526309
C13	H31	1.090122
C13	H32	1.090481
C13	H30	1.090910
C14	H33	1.089235
C14	H35	1.091233
C14	H34	1.090711
C16	H40	1.089160
C16	H39	1.091165
C16	H38	1.088959
C18	C21	1.388984
C18	C19	1.403147
C19	C22	1.392842
C20	H41	1.092888
C20	C23	1.515912
C20	C24	1.518388
C21	C25	1.377122
C21	H42	1.081249
C22	C26	1.379236
C22	H43	1.081316
C23	H44	1.089880
C23	H46	1.089762
C23	H45	1.090857
C24	H47	1.088853
C24	H48	1.090647
C24	H49	1.091163
C25	C26	1.392495
C26	H50	1.081286

Total SCF energy

	Value	Units
Total Energy	-1588.54982947	Eh
Nuclear Repulsion	2522.54699960	Eh
Electronic Energy	-4111.09682907	Eh
One Electron Energy	-7188.68022475	Eh
Two Electron Energy	3077.58339567	Eh
Potential Energy	-3171.41583805	Eh
Kinetic Energy	1582.86600858	Eh
Virial Ratio	2.00359084
Dispersion correction	-0.025710943	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.77112	42.99118	0.22005
y	24.31813	-25.07840	-0.76028
z	11.31682	-11.25361	0.06320
μ [Debye]			2.01819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.54982947	Eh
Final Single Point Energy	-1588.57554042
Nuclear Repulsion	2522.5469996	Eh
Dispersion correction	-0.025710943	Eh

Report data

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