valifenalate_CONF223_water

Title:	valifenalate_CONF223_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398546
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_CONF223_water
Cl	-5.723418	-1.742826	-1.624530
O	1.056032	-1.395585	-0.786106
O	4.918737	0.640698	-2.062587
O	-2.798533	-0.454738	4.012739
O	4.412417	1.858199	-0.229671
O	-1.380331	0.990685	3.080042
N	0.326041	-0.363474	1.082176
N	2.855987	0.577699	-1.284935
C	1.753753	0.882380	-0.410143
C	0.770354	1.917382	-1.002190
C	-0.565959	-1.430177	1.478023
C	1.021780	-0.407324	-0.061927
C	0.074058	1.421673	-2.263792
C	1.475385	3.242733	-1.259245
C	-0.884424	-1.355205	2.976274
C	-1.840791	-1.479579	0.659545
C	4.086307	1.093301	-1.122057
C	-2.402235	-0.344238	0.086205
C	-2.501504	-2.695735	0.515710
C	-1.699088	-0.146871	3.349107
C	-3.596117	-0.418069	-0.618573
C	-3.694836	-2.787321	-0.182094
C	6.284777	1.109426	-2.064674
C	-4.233091	-1.640890	-0.745312
C	6.373201	2.476837	-2.713275
C	7.085104	0.066098	-2.813584
C	-3.642857	0.621527	4.433530
H	2.161993	1.305246	0.509403
H	0.007930	2.090501	-0.235659
H	-0.039418	-2.375613	1.334327
H	0.280374	0.510904	1.586595
H	-0.597436	2.191783	-2.645407
H	-0.528891	0.529268	-2.091533
H	0.789878	1.196114	-3.057034
H	1.966277	3.622250	-0.362168
H	0.753409	3.993939	-1.582294
H	2.226056	3.157231	-2.047125
H	2.687650	-0.043129	-2.062729
H	-1.401018	-2.269530	3.263189
H	0.049679	-1.319565	3.543435
H	-1.913787	0.618211	0.172506
H	-2.077200	-3.592805	0.950911
H	-4.018790	0.473518	-1.061483
H	-4.191923	-3.741851	-0.288787
H	6.642650	1.162514	-1.034264
H	5.789731	3.226040	-2.178649
H	6.029040	2.444021	-3.748213
H	7.410854	2.811423	-2.716863
H	6.762499	-0.018694	-3.852549
H	8.137607	0.348223	-2.813417
H	7.005059	-0.914336	-2.343487
H	-3.123455	1.287275	5.122195
H	-4.011964	1.191713	3.581351
H	-4.480832	0.158474	4.945915

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	1.733346
O2	C12	1.225671
O3	C17	1.335060
O3	C23	1.444221
O4	C20	1.320594
O4	C27	1.431186
O5	C17	1.219742
O6	C20	1.211625
N7	H31	1.010476
N7	C12	1.339756
N7	C11	1.445757
N8	C9	1.439796
N8	C17	1.343898
N8	H38	1.009321
C9	C12	1.523278
C9	C10	1.545582
C9	H28	1.091348
C10	C14	1.523057
C10	H29	1.094911
C10	C13	1.523875
C11	H30	1.091670
C11	C15	1.533557
C11	C16	1.515765
C13	H33	1.090691
C13	H32	1.090690
C13	H34	1.092020
C14	H36	1.090835
C14	H35	1.090759
C14	H37	1.091592
C15	H39	1.088660
C15	H40	1.093385
C15	C20	1.504245
C16	C19	1.391498
C16	C18	1.390301
C18	C21	1.388351
C18	H41	1.082745
C19	H42	1.083591
C19	C22	1.385410
C21	H43	1.081549
C21	C24	1.384590
C22	H44	1.081483
C22	C24	1.386087
C23	H45	1.092079
C23	C26	1.513249
C23	C25	1.516019
C25	H47	1.091156
C25	H48	1.090268
C25	H46	1.089756
C26	H51	1.090252
C26	H50	1.089659
C26	H49	1.091197
C27	H52	1.089614
C27	H53	1.089753
C27	H54	1.085891

Solvation input


CPCM Dielectric	-0.05410958Eh
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	-1686.35961908	Eh
Nuclear Repulsion	2714.29363160	Eh
Electronic Energy	-4400.65325068	Eh
One Electron Energy	-7704.60349420	Eh
Two Electron Energy	3303.95024352	Eh
Potential Energy	-3366.66795915	Eh
Kinetic Energy	1680.30834007	Eh
Virial Ratio	2.00360129
Dispersion correction	-0.029596160	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.90433	-37.69043	-0.78610
y	20.06848	-20.13819	-0.06971
z	-4.70966	6.21313	1.50347
μ [Debye]			4.31600

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.35961908	Eh
Final Single Point Energy	-1686.38921524
CPCM Dielectric	-0.05410958	Eh
Nuclear Repulsion	2714.2936316	Eh
Dispersion correction	-0.029596160	Eh

Report data

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