valifenalate_CONF109_water

Title:	valifenalate_CONF109_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398552
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_CONF109_water
Cl	-5.633802	1.140367	-0.036053
O	-0.234314	-2.450888	-1.933480
O	2.872760	1.805944	-0.607691
O	-0.818269	0.243205	3.297445
O	1.093005	1.447304	-1.951630
O	1.166465	0.284865	2.279128
N	0.592038	-1.515965	-0.055328
N	2.547812	-0.215927	-1.444068
C	1.825993	-1.249396	-2.144809
C	2.755603	-2.404042	-2.563671
C	-0.504847	-1.908190	0.800526
C	0.626673	-1.787451	-1.363519
C	3.341570	-3.172042	-1.383913
C	3.855071	-1.902724	-3.492734
C	-0.093276	-1.753214	2.275948
C	-1.780375	-1.138623	0.524619
C	2.089340	1.050422	-1.372440
C	-3.000562	-1.708692	0.873435
C	-1.770995	0.148356	0.000858
C	0.168400	-0.312767	2.620695
C	-4.189061	-1.016211	0.707794
C	-2.951937	0.855818	-0.174519
C	2.535886	3.202036	-0.427224
C	-4.152921	0.265996	0.182226
C	3.829274	3.903385	-0.073487
C	1.485337	3.360031	0.653966
C	-0.715000	1.639479	3.596041
H	1.411858	-0.824129	-3.062309
H	2.125626	-3.091944	-3.132911
H	-0.706006	-2.971524	0.650098
H	1.326038	-0.945133	0.337031
H	3.958138	-2.541896	-0.738932
H	3.984238	-3.974342	-1.748384
H	2.572611	-3.634810	-0.764698
H	3.446531	-1.326147	-4.324469
H	4.405613	-2.745408	-3.912197
H	4.576245	-1.271931	-2.970245
H	3.380653	-0.459418	-0.927815
H	-0.885738	-2.166405	2.897757
H	0.814676	-2.330558	2.458156
H	-3.029802	-2.711874	1.282125
H	-0.840754	0.622372	-0.283694
H	-5.128885	-1.476065	0.981270
H	-2.926753	1.856211	-0.584954
H	2.158961	3.598220	-1.372265
H	4.251202	3.519917	0.856903
H	3.638307	4.967886	0.061460
H	4.573571	3.798117	-0.863233
H	1.858198	3.021433	1.621718
H	1.226165	4.415037	0.748382
H	0.567609	2.817738	0.424423
H	-0.693039	2.235743	2.683880
H	-1.606016	1.887201	4.164990
H	0.168031	1.854885	4.196511

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	1.733545
O2	C12	1.227315
O3	C23	1.447455
O3	C17	1.330188
O4	C20	1.319322
O4	C27	1.431574
O5	C17	1.218876
O6	C20	1.212421
N7	C11	1.445504
N7	C12	1.336513
N7	H31	1.009233
N8	H38	1.009668
N8	C17	1.348691
N8	C9	1.442262
C9	C10	1.540398
C9	H28	1.092779
C9	C12	1.529145
C10	C13	1.524798
C10	C14	1.524240
C10	H29	1.092755
C11	C15	1.539571
C11	C16	1.515035
C11	H30	1.092599
C13	H32	1.092356
C13	H33	1.090663
C13	H34	1.090357
C14	H37	1.091323
C14	H36	1.090487
C14	H35	1.091389
C15	C20	1.504065
C15	H39	1.088747
C15	H40	1.091285
C16	C18	1.391225
C16	C19	1.389507
C18	H41	1.083631
C18	C21	1.385459
C19	H42	1.082132
C19	C22	1.387762
C21	H43	1.081445
C21	C24	1.386212
C22	C24	1.384745
C22	H44	1.081609
C23	C25	1.513233
C23	H45	1.091850
C23	C26	1.515779
C25	H47	1.089881
C25	H46	1.091190
C25	H48	1.090302
C26	H49	1.090971
C26	H50	1.090469
C26	H51	1.090411
C27	H52	1.089977
C27	H53	1.085808
C27	H54	1.089361

Solvation input


CPCM Dielectric	-0.05912545Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1686.35946045	Eh
Nuclear Repulsion	2870.67342633	Eh
Electronic Energy	-4557.03288677	Eh
One Electron Energy	-8017.81730574	Eh
Two Electron Energy	3460.78441897	Eh
Potential Energy	-3366.65938116	Eh
Kinetic Energy	1680.29992071	Eh
Virial Ratio	2.00360623
Dispersion correction	-0.033123024	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.04886	-38.77168	2.27718
y	0.92895	-0.96353	-0.03458
z	-0.25390	3.01510	2.76120
μ [Debye]			9.09771

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.35946045	Eh
Final Single Point Energy	-1686.39258347
CPCM Dielectric	-0.05912545	Eh
Nuclear Repulsion	2870.67342633	Eh
Dispersion correction	-0.033123024	Eh

Report data

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