benalaxyl_CONF14_water

Title:	benalaxyl_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380866
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_CONF14_water
O	3.916023	0.776225	-0.743406
O	1.783908	1.082627	1.547604
O	1.948493	1.643023	-1.330139
N	0.778519	-0.438030	0.242000
C	2.019796	-0.622946	-0.505068
C	-0.285805	-1.355854	0.001537
C	-1.060624	-1.201009	-1.157405
C	-0.528704	-2.397051	0.903498
C	0.770801	0.455690	1.260028
C	-0.536327	0.700443	1.988826
C	2.980531	-1.585696	0.175210
C	2.602253	0.736301	-0.877109
C	-2.089793	-2.102197	-1.392493
C	-1.582149	-3.271154	0.636178
C	-1.592997	1.279731	1.084245
C	-0.826489	-0.076613	-2.117203
C	0.258910	-2.612926	2.163918
C	-2.355371	-3.129738	-0.500461
C	-1.385530	2.514666	0.472586
C	-2.777605	0.596674	0.833899
C	-2.342831	3.052410	-0.375085
C	-3.735809	1.130854	-0.015968
C	-3.520638	2.359221	-0.624513
C	4.581187	1.976932	-1.138042
H	1.738128	-1.067543	-1.464597
H	-0.314210	1.393520	2.800734
H	-0.900857	-0.216099	2.453353
H	3.341951	-1.210858	1.131262
H	2.478809	-2.537946	0.345275
H	3.837900	-1.791818	-0.463092
H	-2.703857	-1.983800	-2.276553
H	-1.787871	-4.074507	1.333307
H	0.044999	-0.256497	-2.750953
H	-1.684161	0.041620	-2.777358
H	-0.662009	0.867572	-1.602821
H	0.606178	-3.644778	2.222685
H	1.132205	-1.973102	2.256800
H	-0.365546	-2.441814	3.043021
H	-3.169153	-3.817098	-0.691959
H	-0.467111	3.060176	0.656699
H	-2.949475	-0.368393	1.295781
H	-2.168076	4.012267	-0.843559
H	-4.649421	0.582311	-0.205594
H	-4.266570	2.775114	-1.289248
H	4.421008	2.194657	-2.193462
H	5.638911	1.801835	-0.965208
H	4.255530	2.826334	-0.538223

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	1.321159
O1	C24	1.428243
O2	C9	1.225616
O3	C12	1.206144
N4	C9	1.354687
N4	C5	1.460504
N4	C6	1.425836
C5	C11	1.520749
C5	H25	1.094394
C5	C12	1.524868
C6	C8	1.398794
C6	C7	1.402665
C7	C13	1.388018
C7	C16	1.496762
C8	C14	1.394727
C8	C17	1.501864
C9	C10	1.516454
C10	C15	1.506782
C10	H27	1.090283
C10	H26	1.090361
C11	H29	1.089691
C11	H30	1.088576
C11	H28	1.088652
C13	C18	1.386396
C13	H31	1.082892
C14	C18	1.381962
C14	H32	1.083368
C15	C19	1.393640
C15	C20	1.390157
C16	H34	1.088754
C16	H35	1.087717
C16	H33	1.092469
C17	H36	1.090306
C17	H38	1.091809
C17	H37	1.086575
C18	H39	1.082301
C19	H40	1.083961
C19	C21	1.387134
C20	C22	1.387724
C20	H41	1.083618
C21	H42	1.082281
C21	C23	1.389228
C22	H43	1.082379
C22	C23	1.387628
C23	H44	1.082245
C24	H45	1.089483
C24	H46	1.085961
C24	H47	1.089642

Solvation input


CPCM Dielectric	-0.03561904Eh
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	-1056.53684247	Eh
Nuclear Repulsion	2207.49465646	Eh
Electronic Energy	-3264.03149893	Eh
One Electron Energy	-5825.44725385	Eh
Two Electron Energy	2561.41575491	Eh
Potential Energy	-2108.43196456	Eh
Kinetic Energy	1051.89512209	Eh
Virial Ratio	2.00441272
Dispersion correction	-0.030957642	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.59199	-2.07455	-0.48257
y	-5.50879	3.59612	-1.91266
z	-0.78059	0.34263	-0.43797
μ [Debye]			5.13605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.53684247	Eh
Final Single Point Energy	-1056.56780011
CPCM Dielectric	-0.03561904	Eh
Nuclear Repulsion	2207.49465646	Eh
Dispersion correction	-0.030957642	Eh

Report data

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