benalaxyl_CONF17_water

Title:	benalaxyl_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380865
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
benalaxyl_CONF17_water
O	3.999355	0.827404	-0.306170
O	1.231779	1.859007	-1.319480
O	2.425667	0.940927	1.273347
N	0.677074	-0.216831	-0.682019
C	2.104720	-0.527491	-0.622225
C	-0.297832	-1.257964	-0.612043
C	-0.644217	-1.918890	-1.799953
C	-0.870894	-1.606370	0.610465
C	0.353678	1.033252	-1.091571
C	-1.110854	1.388440	-1.232312
C	2.385776	-1.896668	-0.016727
C	2.823733	0.517869	0.216212
C	-1.609997	-2.914615	-1.749339
C	-1.832560	-2.617023	0.620731
C	-1.805283	1.537006	0.098386
C	0.020782	-1.579592	-3.100843
C	-0.505025	-0.949620	1.905364
C	-2.205254	-3.260248	-0.543636
C	-2.994849	0.861989	0.350510
C	-1.279251	2.364958	1.087263
C	-3.652506	1.013763	1.563286
C	-1.932288	2.515127	2.302060
C	-3.122062	1.840668	2.544159
C	4.822914	1.738410	0.425198
H	2.525333	-0.505949	-1.631874
H	-1.636312	0.648097	-1.836682
H	-1.152430	2.331450	-1.779473
H	2.013566	-1.981057	1.003374
H	1.945420	-2.693340	-0.614233
H	3.462411	-2.065231	0.000788
H	-1.894850	-3.427302	-2.659644
H	-2.293172	-2.894152	1.561300
H	-0.014679	-0.513302	-3.335282
H	1.074970	-1.870703	-3.100247
H	-0.457698	-2.107633	-3.925669
H	0.244021	-0.172875	1.791887
H	-1.385765	-0.498095	2.364337
H	-0.120549	-1.689261	2.610290
H	-2.957321	-4.038057	-0.516329
H	-3.405762	0.203816	-0.405426
H	-0.352661	2.899582	0.913572
H	-4.576397	0.479602	1.743440
H	-1.510516	3.160423	3.061709
H	-3.631200	1.957133	3.492037
H	5.728938	1.858114	-0.161567
H	5.080717	1.344802	1.408260
H	4.337551	2.707893	0.537847

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C24	1.429364
O1	C12	1.323171
O2	C9	1.226734
O3	C12	1.206221
N4	C9	1.354631
N4	C5	1.462278
N4	C6	1.428039
C5	H25	1.093970
C5	C11	1.523242
C5	C12	1.520768
C6	C7	1.402831
C6	C8	1.394386
C7	C13	1.388078
C7	C16	1.499887
C8	C17	1.497312
C8	C14	1.395108
C9	C10	1.513546
C10	H26	1.090631
C10	H27	1.091046
C10	C15	1.508330
C11	H29	1.088859
C11	H28	1.089159
C11	H30	1.089891
C13	H31	1.082887
C13	C18	1.388349
C14	H32	1.083344
C14	C18	1.381445
C15	C20	1.392872
C15	C19	1.390785
C16	H35	1.090004
C16	H34	1.093645
C16	H33	1.092334
C17	H37	1.090978
C17	H38	1.091701
C17	H36	1.085025
C18	H39	1.082283
C19	C21	1.387939
C19	H40	1.083273
C20	C22	1.387350
C20	H41	1.083771
C21	H42	1.082293
C21	C23	1.388256
C22	C23	1.388909
C22	H43	1.082296
C23	H44	1.082247
C24	H47	1.090030
C24	H46	1.089863
C24	H45	1.086049

Solvation input


CPCM Dielectric	-0.03505527Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1056.53899458	Eh
Nuclear Repulsion	2197.59007761	Eh
Electronic Energy	-3254.12907218	Eh
One Electron Energy	-5805.61982468	Eh
Two Electron Energy	2551.49075250	Eh
Potential Energy	-2108.42235118	Eh
Kinetic Energy	1051.88335661	Eh
Virial Ratio	2.00442600
Dispersion correction	-0.030655264	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.29818	-1.69553	-0.39735
y	-6.61714	4.64621	-1.97093
z	0.69335	-1.10132	-0.40797
μ [Debye]			5.21464

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.53899458	Eh
Final Single Point Energy	-1056.56964984
CPCM Dielectric	-0.03505527	Eh
Nuclear Repulsion	2197.59007761	Eh
Dispersion correction	-0.030655264	Eh

Report data

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