etobenzanid_CONF92_water

Title:	etobenzanid_CONF92_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379425
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_CONF92_water
Cl	-2.273622	-1.525252	1.172834
Cl	-5.363116	-1.685714	1.314005
O	5.166747	0.746481	-0.642128
O	5.541915	-1.122604	0.582634
O	-0.765382	2.766731	-1.299741
N	-1.210586	0.744077	-0.349539
C	1.068112	1.370188	-0.781731
C	3.819531	0.873427	-0.685378
C	-2.600657	0.724186	-0.313877
C	1.983811	2.423728	-0.787308
C	1.560028	0.068248	-0.746412
C	-0.378361	1.699860	-0.849330
C	3.339854	2.182561	-0.731798
C	2.920462	-0.189698	-0.695371
C	-3.227364	-0.320193	0.385393
C	-3.411901	1.667266	-0.946501
C	5.743282	-0.529744	-0.663610
C	-4.612586	-0.399521	0.449906
C	-4.790424	1.570973	-0.870143
C	-5.406545	0.546421	-0.174890
C	6.054123	-2.443969	0.644165
C	5.733338	-3.031083	1.996783
H	1.635451	3.446994	-0.825955
H	0.894445	-0.785451	-0.777710
H	4.039380	3.008564	-0.726562
H	3.245638	-1.219627	-0.668743
H	-0.757462	-0.033513	0.106698
H	-2.974551	2.477707	-1.502926
H	5.323292	-1.141647	-1.474878
H	6.807659	-0.367032	-0.863347
H	-5.396648	2.314983	-1.368234
H	-6.483666	0.478917	-0.118024
H	5.612983	-3.059254	-0.149865
H	7.138512	-2.436384	0.479165
H	6.169886	-2.441519	2.803409
H	6.141706	-4.039074	2.062917
H	4.657031	-3.095936	2.158903

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	1.726805
Cl2	C18	1.721701
O3	C17	1.400573
O3	C8	1.353875
O4	C17	1.394688
O4	C21	1.418502
O5	C12	1.221011
N6	C9	1.390671
N6	C12	1.362318
N6	H27	1.009019
C7	C12	1.485105
C7	C11	1.392220
C7	C10	1.395880
C8	C14	1.392358
C8	C13	1.395019
C9	C16	1.395611
C9	C15	1.404446
C10	H23	1.081629
C10	C13	1.378440
C11	H24	1.082951
C11	C14	1.385612
C13	H25	1.082426
C14	H26	1.080371
C15	C18	1.388991
C16	C19	1.383990
C16	H28	1.075964
C17	H30	1.095111
C17	H29	1.099533
C18	C20	1.384033
C19	H31	1.081274
C19	C20	1.383000
C20	H32	1.080731
C21	C22	1.509033
C21	H33	1.097116
C21	H34	1.096897
C22	H36	1.089580
C22	H37	1.090379
C22	H35	1.090324

Solvation input


CPCM Dielectric	-0.03368332Eh
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	-1819.68100134	Eh
Nuclear Repulsion	1923.81731039	Eh
Electronic Energy	-3743.49831174	Eh
One Electron Energy	-6318.72593366	Eh
Two Electron Energy	2575.22762193	Eh
Potential Energy	-3634.19121868	Eh
Kinetic Energy	1814.51021734	Eh
Virial Ratio	2.00284969
Dispersion correction	-0.015272903	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.16995	-42.82540	1.34455
y	-2.20112	0.25242	-1.94870
z	-4.28443	3.86688	-0.41755
μ [Debye]			6.11068

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.68100134	Eh
Final Single Point Energy	-1819.69627425
CPCM Dielectric	-0.03368332	Eh
Nuclear Repulsion	1923.81731039	Eh
Dispersion correction	-0.015272903	Eh

Report data

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