benalaxyl_CONF4_water

Title:	benalaxyl_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380859
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_CONF4_water
O	3.903677	1.076126	-0.906962
O	1.351424	1.882766	0.703778
O	3.507960	-0.184705	0.892628
N	0.764188	-0.168893	0.022683
C	1.893240	-0.139815	-0.907044
C	-0.206061	-1.212339	-0.062813
C	-1.139779	-1.173794	-1.104621
C	-0.191868	-2.251732	0.871009
C	0.574512	0.936756	0.781529
C	-0.627277	0.990925	1.701992
C	2.160975	-1.496366	-1.549153
C	3.162389	0.263473	-0.172738
C	-2.076925	-2.196331	-1.190995
C	-1.153461	-3.253073	0.755670
C	-1.863751	1.422561	0.952883
C	-1.148833	-0.065482	-2.112251
C	0.796773	-2.299201	1.996258
C	-2.087533	-3.227901	-0.266056
C	-1.926869	2.684976	0.365656
C	-2.944326	0.559509	0.809105
C	-3.043827	3.069339	-0.361785
C	-4.061542	0.941153	0.079654
C	-4.112736	2.195158	-0.512081
C	5.186832	1.439192	-0.392389
H	1.701736	0.591070	-1.697352
H	-0.390523	1.713308	2.484058
H	-0.804579	0.033753	2.190237
H	3.035941	-1.420607	-2.194512
H	2.355019	-2.267862	-0.804938
H	1.331595	-1.820118	-2.174603
H	-2.811729	-2.176613	-1.986085
H	-1.160897	-4.064361	1.473159
H	-2.086376	-0.059553	-2.665452
H	-1.034305	0.916265	-1.653209
H	-0.345665	-0.177807	-2.844749
H	0.979664	-3.327787	2.304902
H	1.751290	-1.847440	1.736366
H	0.420890	-1.767646	2.874429
H	-2.825812	-4.015515	-0.342851
H	-1.097424	3.373610	0.474574
H	-2.908358	-0.425235	1.259329
H	-3.078527	4.052249	-0.813481
H	-4.890541	0.254076	-0.029856
H	-4.982184	2.492155	-1.083965
H	5.822025	0.565212	-0.251998
H	5.097978	1.979697	0.549381
H	5.633048	2.090549	-1.137760

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	1.429367
O1	C12	1.322497
O2	C9	1.226610
O3	C12	1.206353
N4	C9	1.354357
N4	C5	1.462873
N4	C6	1.427401
C5	H25	1.093368
C5	C12	1.520719
C5	C11	1.524538
C6	C8	1.397341
C6	C7	1.399528
C7	C13	1.389707
C7	C16	1.497917
C8	C17	1.498616
C8	C14	1.393071
C9	C10	1.514755
C10	H26	1.090650
C10	C15	1.508755
C10	H27	1.089035
C11	H28	1.089859
C11	H29	1.089365
C11	H30	1.088060
C13	H31	1.082818
C13	C18	1.385555
C14	H32	1.083067
C14	C18	1.384575
C15	C19	1.393740
C15	C20	1.390386
C16	H33	1.088602
C16	H34	1.089800
C16	H35	1.092817
C17	H36	1.089357
C17	H38	1.093171
C17	H37	1.087536
C18	H39	1.082261
C19	H40	1.083540
C19	C21	1.387264
C20	C22	1.387776
C20	H41	1.083382
C21	H42	1.082287
C21	C23	1.389010
C22	H43	1.082269
C22	C23	1.387552
C23	H44	1.082219
C24	H45	1.089505
C24	H47	1.085796
C24	H46	1.089482

Solvation input


CPCM Dielectric	-0.03530308Eh
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	-1056.53924488	Eh
Nuclear Repulsion	2185.07673291	Eh
Electronic Energy	-3241.61597779	Eh
One Electron Energy	-5780.30932974	Eh
Two Electron Energy	2538.69335194	Eh
Potential Energy	-2108.43465433	Eh
Kinetic Energy	1051.89540945	Eh
Virial Ratio	2.00441473
Dispersion correction	-0.030319274	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.07971	-1.07877	-0.99906
y	-5.13176	3.82738	-1.30438
z	-4.26595	2.95920	-1.30675
μ [Debye]			5.33604

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.53924488	Eh
Final Single Point Energy	-1056.56956416
CPCM Dielectric	-0.03530308	Eh
Nuclear Repulsion	2185.07673291	Eh
Dispersion correction	-0.030319274	Eh

Report data

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