benalaxyl_CONF66_water

Title:	benalaxyl_CONF66_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380851
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_CONF66_water
O	3.524696	1.286169	-0.647282
O	0.416953	1.636620	-0.908732
O	2.377435	0.756837	1.193557
N	0.553818	-0.572742	-0.563337
C	1.986188	-0.480041	-0.847903
C	-0.079409	-1.849783	-0.474017
C	-0.395793	-2.519471	-1.660566
C	-0.349832	-2.407014	0.778320
C	-0.147670	0.582523	-0.642401
C	-1.638211	0.545015	-0.388243
C	2.726127	-1.782660	-0.568913
C	2.611287	0.601302	0.020630
C	-0.989104	-3.774489	-1.574607
C	-0.945505	-3.665033	0.823292
C	-2.094085	1.737717	0.407551
C	-0.094415	-1.914695	-2.998963
C	-0.061370	-1.670574	2.050185
C	-1.260325	-4.345267	-0.341002
C	-3.155350	2.522580	-0.027804
C	-1.485911	2.049791	1.623172
C	-3.608215	3.592524	0.735543
C	-1.932685	3.117928	2.385171
C	-2.998830	3.893178	1.944401
C	4.262192	2.274540	0.076056
H	2.137908	-0.210635	-1.896463
H	-1.946976	-0.373732	0.110864
H	-2.133065	0.534703	-1.363981
H	2.383311	-2.585430	-1.218992
H	3.788331	-1.640981	-0.767253
H	2.614865	-2.103855	0.465919
H	-1.239503	-4.308075	-2.482888
H	-1.161776	-4.113922	1.784822
H	-0.491991	-0.903512	-3.099575
H	0.980093	-1.857548	-3.186959
H	-0.525549	-2.515160	-3.798437
H	-0.846113	-0.940191	2.265414
H	-0.030400	-2.357165	2.894984
H	0.879234	-1.125548	2.018031
H	-1.719637	-5.323650	-0.287272
H	-3.637272	2.296580	-0.971348
H	-0.650386	1.459208	1.982787
H	-4.437292	4.191163	0.381498
H	-1.447468	3.346581	3.325067
H	-3.348801	4.726105	2.539853
H	4.806577	1.835760	0.911793
H	3.608029	3.065002	0.442737
H	4.970383	2.695565	-0.631449

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	C12	1.322674
O1	C24	1.429684
O2	C9	1.225093
O3	C12	1.206083
N4	C5	1.463303
N4	C9	1.353874
N4	C6	1.428212
C5	H25	1.093196
C5	C12	1.521316
C5	C11	1.523864
C6	C7	1.398742
C6	C8	1.397134
C7	C16	1.499296
C7	C13	1.390855
C8	C17	1.497730
C8	C14	1.392645
C9	C10	1.512520
C10	C15	1.504542
C10	H27	1.094098
C10	H26	1.090202
C11	H28	1.088377
C11	H29	1.089811
C11	H30	1.089230
C13	C18	1.386048
C13	H31	1.082769
C14	C18	1.384706
C14	H32	1.082966
C15	C20	1.394633
C15	C19	1.389902
C16	H34	1.092326
C16	H33	1.091183
C16	H35	1.088850
C17	H37	1.089060
C17	H38	1.087577
C17	H36	1.093437
C18	H39	1.082168
C19	C21	1.390167
C19	H40	1.083328
C20	C22	1.386061
C20	H41	1.084534
C21	H42	1.082167
C21	C23	1.386752
C22	H43	1.082184
C22	C23	1.389948
C23	H44	1.082040
C24	H47	1.085983
C24	H46	1.089594
C24	H45	1.089651

Solvation input


CPCM Dielectric	-0.03935868Eh
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	-1056.53950377	Eh
Nuclear Repulsion	2130.21146190	Eh
Electronic Energy	-3186.75096568	Eh
One Electron Energy	-5671.04887767	Eh
Two Electron Energy	2484.29791199	Eh
Potential Energy	-2108.41841932	Eh
Kinetic Energy	1051.87891555	Eh
Virial Ratio	2.00443073
Dispersion correction	-0.027214287	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.78949	-2.74225	0.04724
y	-5.94962	3.96566	-1.98396
z	-0.65830	-0.05094	-0.70923
μ [Debye]			5.35671

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.53950377	Eh
Final Single Point Energy	-1056.56671806
CPCM Dielectric	-0.03935868	Eh
Nuclear Repulsion	2130.2114619	Eh
Dispersion correction	-0.027214287	Eh

Report data

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