valifenalate_CONF248_gas

Title:	valifenalate_CONF248_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398625
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H27ClN2O5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
valifenalate_CONF248_gas
Cl	-6.208640	0.691474	-0.796762
O	1.895406	-2.303294	0.074699
O	3.638096	2.029242	-0.621301
O	-0.706375	0.356058	3.883395
O	1.588248	1.694307	-1.506102
O	-1.502894	-1.616178	3.203722
N	0.218798	-0.954658	-0.624532
N	3.142114	0.036134	-1.433842
C	2.261946	-1.006234	-1.920501
C	3.049933	-2.128483	-2.595778
C	-0.627649	-1.128007	0.540675
C	1.441526	-1.511669	-0.728238
C	3.896274	-1.588046	-3.744079
C	2.099963	-3.210278	-3.099883
C	-0.057462	-0.369932	1.746320
C	-2.027599	-0.670653	0.208864
C	2.691925	1.293740	-1.206681
C	-2.263896	0.622293	-0.251193
C	-3.110442	-1.525168	0.366697
C	-0.847093	-0.631435	3.001090
C	-3.544603	1.048166	-0.563493
C	-4.398345	-1.113487	0.063745
C	3.344115	3.404747	-0.327457
C	-4.607124	0.172844	-0.404746
C	3.497339	4.259401	-1.572346
C	4.300554	3.813080	0.775091
C	-1.380727	0.201954	5.124910
H	1.605335	-0.555281	-2.670262
H	3.707800	-2.581103	-1.846089
H	-0.648573	-2.191173	0.784161
H	-0.008241	-0.209711	-1.263592
H	3.269007	-1.129532	-4.511819
H	4.454365	-2.396198	-4.217678
H	4.616451	-0.838047	-3.419608
H	1.540830	-3.678848	-2.291451
H	2.657370	-3.998433	-3.606245
H	1.384794	-2.804727	-3.819216
H	3.995934	-0.248971	-0.980765
H	0.966657	-0.710751	1.926173
H	-0.001610	0.701174	1.542771
H	-1.443065	1.321543	-0.374560
H	-2.949757	-2.527488	0.740611
H	-3.714750	2.052516	-0.925583
H	-5.232836	-1.788677	0.191992
H	2.315825	3.476748	0.036817
H	2.792355	3.967735	-2.348781
H	4.509722	4.189492	-1.972807
H	3.306697	5.305251	-1.329124
H	5.338345	3.753277	0.444964
H	4.104026	4.843124	1.071625
H	4.184660	3.184422	1.657582
H	-2.457727	0.107512	4.987465
H	-1.022543	-0.669966	5.672600
H	-1.165933	1.101129	5.695448

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C24	1.728441
O2	C12	1.215477
O3	C17	1.333744
O3	C23	1.436935
O4	C20	1.331693
O4	C27	1.421217
O5	C17	1.211697
O6	C20	1.200356
N7	C12	1.347620
N7	C11	1.450596
N7	H31	1.007418
N8	C17	1.354934
N8	H38	1.007756
N8	C9	1.448469
C9	H28	1.093910
C9	C10	1.528517
C9	C12	1.532986
C10	H29	1.095302
C10	C13	1.525438
C10	C14	1.525400
C11	H30	1.090892
C11	C16	1.509679
C11	C15	1.534070
C13	H34	1.089236
C13	H33	1.090354
C13	H32	1.092302
C14	H35	1.088921
C14	H36	1.090089
C14	H37	1.092419
C15	C20	1.505440
C15	H40	1.091705
C15	H39	1.094223
C16	C19	1.388401
C16	C18	1.392551
C18	C21	1.385319
C18	H41	1.085326
C19	H42	1.081793
C19	C22	1.385625
C21	H43	1.081100
C21	C24	1.385763
C22	H44	1.081066
C22	C24	1.384818
C23	H45	1.093279
C23	C26	1.515626
C23	C25	1.517781
C25	H47	1.090952
C25	H46	1.088542
C25	H48	1.090552
C26	H51	1.089694
C26	H49	1.090674
C26	H50	1.089746
C27	H54	1.086354
C27	H52	1.089835
C27	H53	1.090186

Total SCF energy

	Value	Units
Total Energy	-1686.33457408	Eh
Nuclear Repulsion	2727.50567387	Eh
Electronic Energy	-4413.84024795	Eh
One Electron Energy	-7730.44328268	Eh
Two Electron Energy	3316.60303473	Eh
Potential Energy	-3366.73728517	Eh
Kinetic Energy	1680.40271109	Eh
Virial Ratio	2.00353002
Dispersion correction	-0.027955173	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.10526	-42.03688	1.06838
y	4.99385	-3.90838	1.08548
z	-6.45620	6.48983	0.03363
μ [Debye]			3.87224

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.33457408	Eh
Final Single Point Energy	-1686.36252925
Nuclear Repulsion	2727.50567387	Eh
Dispersion correction	-0.027955173	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License