benalaxyl_CONF95_water

Title:	benalaxyl_CONF95_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380843
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_CONF95_water
O	2.844158	0.443873	0.864675
O	0.500179	1.657278	-0.414996
O	3.553842	1.320403	-1.060356
N	0.646653	-0.579755	-0.462502
C	1.940056	-0.452922	-1.134889
C	-0.012998	-1.845102	-0.405659
C	-0.677203	-2.294307	-1.556419
C	0.010438	-2.602656	0.765305
C	-0.009587	0.571528	-0.176801
C	-1.373904	0.445527	0.471553
C	2.687691	-1.779064	-1.206663
C	2.838986	0.562435	-0.448260
C	-1.320066	-3.523962	-1.516237
C	-0.648157	-3.832635	0.766340
C	-2.034463	1.778462	0.655855
C	-0.698039	-1.471581	-2.809537
C	0.691406	-2.146418	2.020144
C	-1.305469	-4.291216	-0.359714
C	-1.680824	2.604031	1.719751
C	-3.002250	2.217557	-0.240939
C	-2.284107	3.842147	1.884931
C	-3.608805	3.456830	-0.079435
C	-3.250250	4.273056	0.983955
C	3.667917	1.345710	1.604582
H	1.794565	-0.078878	-2.152423
H	-1.250676	-0.057050	1.435718
H	-2.008110	-0.215253	-0.123790
H	3.659341	-1.618624	-1.673020
H	2.850044	-2.212880	-0.220527
H	2.154604	-2.503751	-1.819614
H	-1.838219	-3.882919	-2.396636
H	-0.640406	-4.433408	1.667741
H	-1.009794	-0.441319	-2.629488
H	0.284162	-1.430402	-3.284397
H	-1.386152	-1.895970	-3.538092
H	1.281916	-1.246078	1.881030
H	-0.041813	-1.945278	2.803694
H	1.353799	-2.924406	2.401119
H	-1.810030	-5.248316	-0.339936
H	-0.932193	2.274038	2.430220
H	-3.290405	1.584984	-1.072351
H	-2.001091	4.471912	2.718308
H	-4.362185	3.782408	-0.784789
H	-3.722601	5.237995	1.113155
H	3.542452	1.076299	2.648784
H	3.349573	2.377774	1.459889
H	4.717778	1.246811	1.331646

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	1.428059
O1	C12	1.318288
O2	C9	1.222886
O3	C12	1.208386
N4	C9	1.355628
N4	C5	1.463244
N4	C6	1.428101
C5	C12	1.520028
C5	H25	1.093824
C5	C11	1.524061
C6	C8	1.394846
C6	C7	1.402570
C7	C13	1.388142
C7	C16	1.499205
C8	C17	1.498830
C8	C14	1.395205
C9	C10	1.515784
C10	C15	1.499007
C10	H27	1.092374
C10	H26	1.094250
C11	H29	1.089504
C11	H30	1.088605
C11	H28	1.089648
C13	C18	1.387962
C13	H31	1.082790
C14	H32	1.083288
C14	C18	1.382155
C15	C20	1.390559
C15	C19	1.392300
C16	H33	1.091352
C16	H35	1.088300
C16	H34	1.091745
C17	H36	1.085664
C17	H38	1.090492
C17	H37	1.091796
C18	H39	1.082134
C19	H40	1.083564
C19	C21	1.387143
C20	H41	1.083710
C20	C22	1.389169
C21	C23	1.389558
C21	H42	1.082229
C22	C23	1.387654
C22	H43	1.082177
C23	H44	1.082088
C24	H45	1.085671
C24	H47	1.089258
C24	H46	1.089695

Solvation input


CPCM Dielectric	-0.04310194Eh
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	-1056.53938459	Eh
Nuclear Repulsion	2127.51642169	Eh
Electronic Energy	-3184.05580628	Eh
One Electron Energy	-5664.97826834	Eh
Two Electron Energy	2480.92246205	Eh
Potential Energy	-2108.43418898	Eh
Kinetic Energy	1051.89480439	Eh
Virial Ratio	2.00441544
Dispersion correction	-0.026855283	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.81200	-1.71143	-0.89943
y	-7.58363	4.90342	-2.68021
z	1.93678	-0.89622	1.04056
μ [Debye]			7.65721

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.53938459	Eh
Final Single Point Energy	-1056.56623987
CPCM Dielectric	-0.04310194	Eh
Nuclear Repulsion	2127.51642169	Eh
Dispersion correction	-0.026855283	Eh

Report data

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