benalaxyl_CONF14_gas

Title:	benalaxyl_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380899
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_gas
O	3.840391	0.818370	-0.790313
O	1.761600	1.023428	1.571664
O	1.831528	1.622118	-1.330576
N	0.761449	-0.496637	0.254198
C	1.991984	-0.642387	-0.515890
C	-0.290834	-1.425588	0.021748
C	-1.081250	-1.284561	-1.128687
C	-0.508711	-2.475658	0.921935
C	0.757787	0.404773	1.280152
C	-0.564733	0.660767	1.983749
C	3.003236	-1.568875	0.145700
C	2.520816	0.742164	-0.896633
C	-2.087738	-2.213124	-1.359004
C	-1.538517	-3.375949	0.658419
C	-1.564536	1.315393	1.065790
C	-0.883689	-0.152799	-2.089875
C	0.288184	-2.663580	2.182885
C	-2.320548	-3.252016	-0.473623
C	-1.275833	2.548335	0.486223
C	-2.774722	0.700548	0.769235
C	-2.182014	3.152320	-0.370674
C	-3.682496	1.303089	-0.089146
C	-3.388400	2.530781	-0.661896
C	4.430727	2.067981	-1.117143
H	1.698197	-1.099672	-1.466600
H	-0.339776	1.312449	2.828625
H	-0.985977	-0.257925	2.392692
H	3.358025	-1.169140	1.093469
H	2.542897	-2.541244	0.321455
H	3.864689	-1.731052	-0.499702
H	-2.707870	-2.106735	-2.240376
H	-1.716742	-4.189024	1.351984
H	-0.035442	-0.327117	-2.755244
H	-1.765779	-0.032407	-2.716112
H	-0.696725	0.790154	-1.582592
H	0.513134	-3.718734	2.338268
H	1.231617	-2.124777	2.186757
H	-0.276299	-2.331284	3.057261
H	-3.113269	-3.963077	-0.666623
H	-0.329166	3.031374	0.695712
H	-3.004328	-0.266498	1.200789
H	-1.941407	4.107821	-0.817706
H	-4.618459	0.808155	-0.313132
H	-4.094461	3.001417	-1.333475
H	4.248792	2.342052	-2.156682
H	5.498330	1.946342	-0.954831
H	4.053008	2.861958	-0.473103

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	1.326043
O1	C24	1.420156
O2	C9	1.214641
O3	C12	1.199059
N4	C9	1.365699
N4	C5	1.458936
N4	C6	1.422773
C5	C11	1.522732
C5	H25	1.095112
C5	C12	1.530232
C6	C8	1.400162
C6	C7	1.402907
C7	C13	1.388630
C7	C16	1.497931
C8	C14	1.393006
C8	C17	1.503446
C9	C10	1.519750
C10	H26	1.090463
C10	C15	1.506914
C10	H27	1.090264
C11	H29	1.090093
C11	H30	1.088552
C11	H28	1.088085
C13	C18	1.384701
C13	H31	1.082912
C14	C18	1.381467
C14	H32	1.083461
C15	C19	1.392621
C15	C20	1.389435
C16	H34	1.088462
C16	H35	1.086946
C16	H33	1.092074
C17	H36	1.089998
C17	H38	1.092518
C17	H37	1.086457
C18	H39	1.082249
C19	C21	1.385725
C19	H40	1.083232
C20	C22	1.387057
C20	H41	1.083575
C21	H42	1.081994
C21	C23	1.387980
C22	H43	1.082200
C22	C23	1.386277
C23	H44	1.082145
C24	H45	1.090347
C24	H46	1.086700
C24	H47	1.089889

Total SCF energy

	Value	Units
Total Energy	-1056.52383135	Eh
Nuclear Repulsion	2206.38963981	Eh
Electronic Energy	-3262.91347116	Eh
One Electron Energy	-5822.20492089	Eh
Two Electron Energy	2559.29144973	Eh
Potential Energy	-2108.44637065	Eh
Kinetic Energy	1051.92253930	Eh
Virial Ratio	2.00437417
Dispersion correction	-0.030839711	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.60766	-1.79785	-0.19019
y	-5.20424	4.21311	-0.99113
z	-0.75215	0.45736	-0.29480
μ [Debye]			2.67242

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.52383135	Eh
Final Single Point Energy	-1056.55467106
Nuclear Repulsion	2206.38963981	Eh
Dispersion correction	-0.030839711	Eh

Report data

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