benalaxyl_CONF41_water

Title:	benalaxyl_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380858
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_CONF41_water
O	2.433101	0.893007	1.017771
O	1.345979	1.674295	-1.563686
O	4.109798	0.665624	-0.436322
N	0.735188	-0.325086	-0.754204
C	2.151837	-0.691221	-0.721004
C	-0.273534	-1.325263	-0.599713
C	-0.674145	-2.035789	-1.741101
C	-0.823789	-1.590051	0.654213
C	0.445987	0.904061	-1.245423
C	-1.006466	1.315022	-1.349310
C	2.403932	-2.011621	-0.004104
C	2.995544	0.386041	-0.060123
C	-1.662668	-3.001606	-1.611400
C	-1.812766	-2.569905	0.743341
C	-1.628735	1.584569	-0.002189
C	-0.052585	-1.766599	-3.079347
C	-0.399312	-0.883561	1.904112
C	-2.232508	-3.266296	-0.373550
C	-2.820273	0.966080	0.359611
C	-1.029530	2.467240	0.894021
C	-3.409761	1.227927	1.588661
C	-1.613687	2.726259	2.125235
C	-2.807209	2.108534	2.476207
C	3.124686	1.939607	1.696790
H	2.531849	-0.780146	-1.743149
H	-1.590838	0.561036	-1.877930
H	-1.032367	2.220175	-1.957770
H	2.070970	-1.991428	1.032603
H	1.909863	-2.838566	-0.511156
H	3.473000	-2.221762	-0.013140
H	-1.987256	-3.552712	-2.485212
H	-2.257444	-2.780161	1.708504
H	-0.176395	-0.730539	-3.400362
H	1.018885	-1.974761	-3.081356
H	-0.503886	-2.394607	-3.845559
H	0.159859	-1.560171	2.554440
H	0.224035	-0.017616	1.710796
H	-1.271455	-0.548773	2.465692
H	-3.003942	-4.020084	-0.283992
H	-3.288593	0.268020	-0.323544
H	-0.098957	2.958449	0.633256
H	-4.337751	0.738400	1.854486
H	-1.136400	3.413776	2.811451
H	-3.263591	2.311600	3.436233
H	3.306154	2.787569	1.036843
H	4.070705	1.592263	2.111194
H	2.472668	2.251417	2.507231

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	1.426439
O1	C12	1.317275
O2	C9	1.226596
O3	C12	1.208824
N4	C9	1.354893
N4	C6	1.428895
N4	C5	1.463575
C5	H25	1.094119
C5	C11	1.523468
C5	C12	1.519572
C6	C7	1.402891
C6	C8	1.394713
C7	C13	1.388093
C7	C16	1.499901
C8	C17	1.497183
C8	C14	1.395039
C9	C10	1.513044
C10	H26	1.090607
C10	H27	1.090961
C10	C15	1.508181
C11	H28	1.089051
C11	H30	1.089563
C11	H29	1.088597
C13	C18	1.388183
C13	H31	1.082877
C14	H32	1.083275
C14	C18	1.381517
C15	C19	1.390392
C15	C20	1.393322
C16	H34	1.091505
C16	H33	1.091696
C16	H35	1.088645
C17	H36	1.092428
C17	H37	1.084340
C17	H38	1.089995
C18	H39	1.082279
C19	C21	1.388029
C19	H40	1.083195
C20	C22	1.387162
C20	H41	1.084090
C21	C23	1.387903
C21	H42	1.082342
C22	C23	1.388978
C22	H43	1.082301
C23	H44	1.082206
C24	H45	1.089725
C24	H46	1.089647
C24	H47	1.085895

Solvation input


CPCM Dielectric	-0.03796681Eh
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	-1056.53805351	Eh
Nuclear Repulsion	2218.68114758	Eh
Electronic Energy	-3275.21920109	Eh
One Electron Energy	-5846.78536125	Eh
Two Electron Energy	2571.56616016	Eh
Potential Energy	-2108.44023105	Eh
Kinetic Energy	1051.90217754	Eh
Virial Ratio	2.00440714
Dispersion correction	-0.031733276	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.43302	0.30416	-2.12886
y	-5.77776	4.09450	-1.68327
z	4.18734	-2.97250	1.21484
μ [Debye]			7.55784

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.53805351	Eh
Final Single Point Energy	-1056.56978678
CPCM Dielectric	-0.03796681	Eh
Nuclear Repulsion	2218.68114758	Eh
Dispersion correction	-0.031733276	Eh

Report data

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