benthiavalicarb_CONF788_gas

Title:	benthiavalicarb_CONF788_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399400
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_CONF788_gas
S	1.426295	-2.060304	0.783110
F	6.300232	-2.637147	2.331869
O	-0.049892	0.834827	-0.911237
O	-3.340611	3.922461	-0.515565
O	-4.545378	2.133852	0.165245
N	-2.298329	2.017751	-0.130114
N	-0.945772	-1.223507	-0.851294
N	2.527662	-1.949478	-1.550222
C	-2.107533	0.363403	1.701013
C	-2.182199	0.618504	0.176792
C	-0.958064	0.104924	-0.577055
C	0.082981	-1.806660	-1.684070
C	-0.852766	0.952642	2.331631
C	-2.275748	-1.107420	2.065148
C	1.395930	-1.894317	-0.961387
C	-0.351938	-3.192946	-2.146072
C	-3.492973	2.648488	-0.135605
C	3.145484	-2.214790	0.693338
C	3.548919	-2.124396	-0.648406
C	-4.513848	4.741300	-0.615033
C	4.059345	-2.387329	1.725263
C	4.903470	-2.208879	-0.962666
C	-5.242564	4.470784	-1.919374
C	-4.034591	6.175688	-0.510509
C	5.387008	-2.468919	1.369091
C	5.823883	-2.382834	0.049898
H	-3.076302	0.107021	-0.197470
H	-2.976812	0.892801	2.101237
H	0.252452	-1.171803	-2.557996
H	-0.731898	2.006381	2.081450
H	0.050215	0.427858	2.015292
H	-0.907972	0.880503	3.418441
H	-1.411677	-1.710077	1.781915
H	-3.166644	-1.540381	1.603353
H	-2.394415	-1.214858	3.143470
H	-1.469449	2.496603	-0.447072
H	-1.765298	-1.772631	-0.653375
H	-1.276155	-3.135989	-2.722627
H	-0.505931	-3.863336	-1.298921
H	0.416025	-3.628372	-2.781528
H	-5.178260	4.515343	0.223097
H	3.759558	-2.455279	2.761954
H	5.218253	-2.135726	-1.994459
H	-6.107446	5.129277	-2.006432
H	-4.592430	4.658045	-2.775638
H	-5.602962	3.444734	-1.970735
H	-3.357627	6.428895	-1.327672
H	-3.515494	6.354601	0.430925
H	-4.885014	6.855716	-0.558237
H	6.881260	-2.451456	-0.165902

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	1.752639
S1	C18	1.728449
F2	C25	1.337617
O3	C11	1.212111
O4	C17	1.338130
O4	C20	1.434181
O5	C17	1.209511
N6	H36	1.008367
N6	C10	1.437209
N6	C17	1.350938
N7	C11	1.356498
N7	C12	1.446346
N7	H37	1.006147
N8	C19	1.373621
N8	C15	1.276944
C9	C14	1.524536
C9	H28	1.093658
C9	C10	1.547224
C9	C13	1.522932
C10	C11	1.526616
C10	H27	1.095950
C12	H29	1.093394
C12	C15	1.501263
C12	C16	1.524595
C13	H30	1.089755
C13	H32	1.090600
C13	H31	1.091258
C14	H34	1.092889
C14	H33	1.090887
C14	H35	1.090139
C16	H40	1.087735
C16	H39	1.091238
C16	H38	1.090796
C18	C19	1.403997
C18	C21	1.389166
C19	C22	1.393092
C20	C23	1.518391
C20	C24	1.515942
C20	H41	1.093143
C21	C25	1.377027
C21	H42	1.081304
C22	C26	1.379386
C22	H43	1.081220
C23	H45	1.091297
C23	H44	1.090510
C23	H46	1.088716
C24	H49	1.089924
C24	H48	1.089848
C24	H47	1.090940
C25	C26	1.392315
C26	H50	1.081353

Total SCF energy

	Value	Units
Total Energy	-1588.54842274	Eh
Nuclear Repulsion	2526.93133948	Eh
Electronic Energy	-4115.47976222	Eh
One Electron Energy	-7197.29845270	Eh
Two Electron Energy	3081.81869048	Eh
Potential Energy	-3171.41682349	Eh
Kinetic Energy	1582.86840075	Eh
Virial Ratio	2.00358844
Dispersion correction	-0.025296840	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.22083	40.60830	-0.61253
y	21.86001	-22.50806	-0.64805
z	-4.63452	4.42273	-0.21179
μ [Debye]			2.32962

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.54842274	Eh
Final Single Point Energy	-1588.57371958
Nuclear Repulsion	2526.93133948	Eh
Dispersion correction	-0.025296840	Eh

Report data

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