etobenzanid_CONF5_water

Title:	etobenzanid_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379440
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H15Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
etobenzanid_CONF5_water
Cl	-2.424193	-1.758692	0.745198
Cl	-5.514437	-1.722159	0.914110
O	5.155958	0.287641	-0.707053
O	5.369998	-1.945378	-0.024039
O	-0.605349	2.829042	-0.861785
N	-1.195814	0.722085	-0.224312
C	1.118736	1.232610	-0.616494
C	3.826365	0.519341	-0.691480
C	-2.583458	0.795285	-0.166502
C	2.115598	2.193901	-0.436980
C	1.506488	-0.084069	-0.849917
C	-0.297523	1.679277	-0.590957
C	3.448090	1.843902	-0.461294
C	2.843045	-0.448242	-0.888262
C	-3.285719	-0.335838	0.281831
C	-3.323316	1.920225	-0.534108
C	5.649560	-1.007605	-0.999706
C	-4.672530	-0.327391	0.355475
C	-4.705334	1.907478	-0.457304
C	-5.395151	0.793489	-0.015201
C	6.189653	-1.922294	1.140405
C	5.797612	-0.868936	2.157464
H	1.849518	3.227657	-0.261606
H	0.774607	-0.861389	-1.032701
H	4.210506	2.596949	-0.307983
H	3.085623	-1.483678	-1.076447
H	-0.797218	-0.154966	0.075853
H	-2.826195	2.808760	-0.881653
H	5.218141	-1.370097	-1.936596
H	6.725952	-0.862493	-1.129083
H	-5.255378	2.791028	-0.750490
H	-6.474306	0.790790	0.042080
H	6.085387	-2.914137	1.582431
H	7.240710	-1.804534	0.852856
H	4.728558	-0.904203	2.370955
H	6.054514	0.140132	1.838830
H	6.325833	-1.062277	3.091572

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.726687
Cl2	C18	1.722283
O3	C8	1.349720
O3	C17	1.416669
O4	C17	1.381846
O4	C21	1.424183
O5	C12	1.220682
N6	H27	1.009057
N6	C12	1.362928
N6	C9	1.390775
C7	C12	1.485245
C7	C11	1.392294
C7	C10	1.396438
C8	C13	1.396617
C8	C14	1.393506
C9	C16	1.395713
C9	C15	1.404853
C10	H23	1.081761
C10	C13	1.377906
C11	H24	1.083183
C11	C14	1.385813
C13	H25	1.082526
C14	H26	1.079993
C15	C18	1.388791
C16	C19	1.384209
C16	H28	1.075830
C17	H29	1.093291
C17	H30	1.093808
C18	C20	1.384180
C19	C20	1.382850
C19	H31	1.081280
C20	H32	1.080678
C21	C22	1.515806
C21	H34	1.096026
C21	H33	1.090876
C22	H36	1.088919
C22	H35	1.090733
C22	H37	1.090393

Solvation input


CPCM Dielectric	-0.02998681Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1819.68169089	Eh
Nuclear Repulsion	1938.56805663	Eh
Electronic Energy	-3758.24974753	Eh
One Electron Energy	-6348.33323387	Eh
Two Electron Energy	2590.08348634	Eh
Potential Energy	-3634.19201458	Eh
Kinetic Energy	1814.51032368	Eh
Virial Ratio	2.00285001
Dispersion correction	-0.016350785	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.57051	-44.02797	1.54254
y	5.53347	-6.60799	-1.07452
z	0.09333	0.03115	0.12448
μ [Debye]			4.78878

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.68169089	Eh
Final Single Point Energy	-1819.69804168
CPCM Dielectric	-0.02998681	Eh
Nuclear Repulsion	1938.56805663	Eh
Dispersion correction	-0.016350785	Eh

Report data

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