benalaxyl_CONF62_water

Title:	benalaxyl_CONF62_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380855
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_CONF62_water
O	3.469948	1.291270	-0.966016
O	0.457936	1.624235	-0.289605
O	2.905786	0.482305	1.036271
N	0.615908	-0.611631	-0.304613
C	1.920965	-0.477235	-0.952277
C	-0.028874	-1.883482	-0.235244
C	-0.689770	-2.350340	-1.380225
C	0.009952	-2.630196	0.942452
C	-0.049742	0.539766	-0.039184
C	-1.413761	0.420279	0.610992
C	2.668713	-1.802205	-1.037481
C	2.784697	0.495109	-0.164288
C	-1.313634	-3.589745	-1.327927
C	-0.628476	-3.870654	0.955202
C	-2.118831	1.741883	0.681092
C	-0.727483	-1.536633	-2.638842
C	0.681597	-2.142267	2.190264
C	-1.281812	-4.347902	-0.165952
C	-3.138578	2.044808	-0.214166
C	-1.751805	2.695694	1.627333
C	-3.779262	3.277108	-0.171125
C	-2.387760	3.927043	1.673101
C	-3.402709	4.222944	0.770797
C	4.370170	2.220251	-0.359048
H	1.793289	-0.082700	-1.964240
H	-1.267319	0.008244	1.614883
H	-2.026208	-0.311284	0.080792
H	2.147487	-2.514326	-1.675526
H	3.650148	-1.632591	-1.480756
H	2.812075	-2.254320	-0.056577
H	-1.829701	-3.964127	-2.203152
H	-0.607789	-4.465792	1.860040
H	0.251819	-1.484763	-3.118882
H	-1.413917	-1.975637	-3.360609
H	-1.052422	-0.510036	-2.464414
H	1.357186	-1.310580	2.011051
H	-0.060081	-1.812668	2.921195
H	1.250392	-2.944917	2.659911
H	-1.769873	-5.313346	-0.137676
H	-3.438905	1.311060	-0.952693
H	-0.964574	2.473104	2.337312
H	-4.571954	3.495930	-0.874519
H	-2.090565	4.658835	2.412887
H	-3.897615	5.184603	0.805126
H	4.802397	2.792999	-1.174603
H	5.165359	1.710068	0.183666
H	3.844867	2.895911	0.315138

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	1.428921
O1	C12	1.321442
O2	C9	1.223324
O3	C12	1.206718
N4	C5	1.463115
N4	C9	1.356192
N4	C6	1.427642
C5	H25	1.093631
C5	C12	1.520662
C5	C11	1.523789
C6	C8	1.395012
C6	C7	1.402042
C7	C13	1.388548
C7	C16	1.499219
C8	C17	1.498738
C8	C14	1.395166
C9	C10	1.515768
C10	C15	1.499558
C10	H27	1.091507
C10	H26	1.094996
C11	H30	1.089556
C11	H28	1.088988
C11	H29	1.090173
C13	C18	1.387804
C13	H31	1.082823
C14	H32	1.083212
C14	C18	1.382606
C15	C19	1.390372
C15	C20	1.392780
C16	H35	1.090831
C16	H34	1.088514
C16	H33	1.091861
C17	H36	1.086389
C17	H38	1.090111
C17	H37	1.092237
C18	H39	1.082167
C19	H40	1.083515
C19	C21	1.389565
C20	H41	1.083212
C20	C22	1.386634
C21	C23	1.386944
C21	H42	1.082131
C22	C23	1.389903
C22	H43	1.082187
C23	H44	1.082081
C24	H45	1.086274
C24	H47	1.089489
C24	H46	1.089564

Solvation input


CPCM Dielectric	-0.03922357Eh
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	-1056.54002190	Eh
Nuclear Repulsion	2114.81198818	Eh
Electronic Energy	-3171.35201009	Eh
One Electron Energy	-5640.21845287	Eh
Two Electron Energy	2468.86644278	Eh
Potential Energy	-2108.42356335	Eh
Kinetic Energy	1051.88354144	Eh
Virial Ratio	2.00442680
Dispersion correction	-0.026342037	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.28371	-2.45918	-0.17547
y	-5.83281	3.99833	-1.83448
z	-2.06947	1.19711	-0.87236
μ [Debye]			5.18248

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.5400219	Eh
Final Single Point Energy	-1056.56636394
CPCM Dielectric	-0.03922357	Eh
Nuclear Repulsion	2114.81198818	Eh
Dispersion correction	-0.026342037	Eh

Report data

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