etobenzanid_CONF12_water

Title:	etobenzanid_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379463
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_CONF12_water
Cl	-2.380882	-1.840299	0.369077
Cl	-5.472554	-1.914603	0.494115
O	5.148325	0.590376	-0.556219
O	5.355481	-1.694351	-0.126676
O	-0.679180	2.996596	-0.416780
N	-1.215582	0.793069	-0.187518
C	1.087271	1.427700	-0.432804
C	3.813064	0.792977	-0.544580
C	-2.605046	0.819587	-0.132586
C	1.516162	0.187762	-0.898597
C	2.053011	2.357868	-0.044221
C	-0.341649	1.824459	-0.355770
C	2.861591	-0.137897	-0.956710
C	3.394689	2.043984	-0.087643
C	-3.278189	-0.386068	0.124229
C	-3.372256	1.968911	-0.327044
C	5.664882	-0.655487	-0.984885
C	-4.665501	-0.425766	0.183672
C	-4.753364	1.908950	-0.261682
C	-5.415376	0.722001	-0.006112
C	5.987172	-1.634027	1.147463
C	5.703452	-2.918340	1.885961
H	0.811578	-0.556152	-1.249429
H	1.757284	3.335211	0.313047
H	3.132076	-1.115152	-1.328570
H	4.132118	2.769225	0.231700
H	-0.795233	-0.113571	-0.047481
H	-2.899261	2.913780	-0.529619
H	5.272766	-0.917631	-1.970719
H	6.743976	-0.490007	-1.057038
H	-5.325053	2.813817	-0.415120
H	-6.494227	0.685158	0.043829
H	7.067288	-1.493684	1.019996
H	5.614231	-0.782631	1.725697
H	4.634341	-3.057128	2.050593
H	6.187646	-2.891245	2.861780
H	6.085844	-3.785703	1.346919

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	1.726238
Cl2	C18	1.721727
O3	C8	1.350594
O3	C17	1.415189
O4	C21	1.423412
O4	C17	1.382566
O5	C12	1.221292
N6	C12	1.362290
N6	C9	1.390802
N6	H27	1.009108
C7	C12	1.484980
C7	C10	1.392249
C7	C11	1.396017
C8	C14	1.396011
C8	C13	1.393441
C9	C16	1.395482
C9	C15	1.404521
C10	H23	1.083019
C10	C13	1.385500
C11	H24	1.081801
C11	C14	1.378589
C13	H25	1.080032
C14	H26	1.082477
C15	C18	1.389152
C16	C19	1.383953
C16	H28	1.075890
C17	H30	1.094090
C17	H29	1.092860
C18	C20	1.384088
C19	H31	1.081275
C19	C20	1.382904
C20	H32	1.080635
C21	H34	1.094676
C21	C22	1.508422
C21	H33	1.096629
C22	H37	1.090463
C22	H35	1.090580
C22	H36	1.089679

Solvation input


CPCM Dielectric	-0.03011099Eh
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	-1819.68357920	Eh
Nuclear Repulsion	1930.95403704	Eh
Electronic Energy	-3750.63761624	Eh
One Electron Energy	-6333.01907380	Eh
Two Electron Energy	2582.38145756	Eh
Potential Energy	-3634.20085112	Eh
Kinetic Energy	1814.51727192	Eh
Virial Ratio	2.00284721
Dispersion correction	-0.015615395	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.72596	-43.28014	1.44582
y	2.53892	-3.55665	-1.01773
z	1.86691	-1.86923	-0.00232
μ [Debye]			4.49415

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.6835792	Eh
Final Single Point Energy	-1819.6991946
CPCM Dielectric	-0.03011099	Eh
Nuclear Repulsion	1930.95403704	Eh
Dispersion correction	-0.015615395	Eh

Report data

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