etobenzanid_CONF10_water

Title:	etobenzanid_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379467
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_CONF10_water
Cl	-2.809416	-1.823561	0.600101
Cl	-5.845435	-1.344591	0.965210
O	4.829713	-1.057571	-1.023511
O	6.179944	0.140320	0.459784
O	-0.414006	2.516612	-0.932662
N	-1.277278	0.502160	-0.308720
C	1.064711	0.675558	-0.813470
C	3.638772	-0.423203	-0.952703
C	-2.631563	0.779592	-0.156014
C	2.196022	1.476666	-0.684292
C	1.246155	-0.688945	-1.050706
C	-0.266641	1.325990	-0.705078
C	3.472736	0.944381	-0.738188
C	2.513285	-1.230720	-1.122069
C	-3.471107	-0.261409	0.274195
C	-3.210910	2.024507	-0.405908
C	6.030767	-0.332864	-0.831048
C	-4.833743	-0.052833	0.441162
C	-4.571203	2.212777	-0.233158
C	-5.396528	1.186728	0.189475
C	6.429230	-0.859490	1.444547
C	6.734758	-0.175330	2.754719
H	2.088133	2.539476	-0.513696
H	0.407219	-1.354118	-1.212933
H	4.312163	1.611471	-0.606987
H	2.638896	-2.288378	-1.314982
H	-1.004859	-0.435931	-0.056761
H	-2.604955	2.851050	-0.733065
H	6.817879	-1.042904	-1.100996
H	6.074939	0.527283	-1.503700
H	-4.994942	3.187339	-0.433108
H	-6.457699	1.342492	0.322619
H	5.560802	-1.515554	1.559197
H	7.273260	-1.484843	1.130888
H	6.920385	-0.925305	3.523150
H	5.897521	0.439343	3.087694
H	7.620778	0.455822	2.682122

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	1.727533
Cl2	C18	1.722436
O3	C17	1.415900
O3	C8	1.351213
O4	C17	1.382897
O4	C21	1.425315
O5	C12	1.221103
N6	C9	1.390818
N6	H27	1.008816
N6	C12	1.362785
C7	C11	1.396808
C7	C12	1.485701
C7	C10	1.392238
C8	C14	1.395525
C8	C13	1.394228
C9	C16	1.395673
C9	C15	1.404848
C10	H23	1.081808
C10	C13	1.384280
C11	H24	1.082860
C11	C14	1.379939
C13	H25	1.080213
C14	H26	1.082420
C15	C18	1.388582
C16	C19	1.384083
C16	H28	1.075819
C17	H30	1.092824
C17	H29	1.093880
C18	C20	1.384408
C19	C20	1.382952
C19	H31	1.081344
C20	H32	1.080775
C21	H33	1.094409
C21	H34	1.096282
C21	C22	1.509296
C22	H37	1.090254
C22	H36	1.090716
C22	H35	1.089682

Solvation input


CPCM Dielectric	-0.03002484Eh
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	-1819.68348317	Eh
Nuclear Repulsion	1920.73602521	Eh
Electronic Energy	-3740.41950838	Eh
One Electron Energy	-6312.65467127	Eh
Two Electron Energy	2572.23516289	Eh
Potential Energy	-3634.18284069	Eh
Kinetic Energy	1814.49935752	Eh
Virial Ratio	2.00285706
Dispersion correction	-0.015570199	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	50.04094	-48.66784	1.37310
y	7.82576	-8.87479	-1.04904
z	2.37220	-2.16227	0.20993
μ [Debye]			4.42445

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.68348317	Eh
Final Single Point Energy	-1819.69905337
CPCM Dielectric	-0.03002484	Eh
Nuclear Repulsion	1920.73602521	Eh
Dispersion correction	-0.015570199	Eh

Report data

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