etobenzanid_CONF4_water

Title:	etobenzanid_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379443
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_CONF4_water
Cl	-2.410525	-1.753050	0.743365
Cl	-5.495257	-1.693567	0.982896
O	5.163424	0.271416	-0.720642
O	5.353945	-1.955059	-0.016724
O	-0.591532	2.836138	-0.836583
N	-1.188467	0.707572	-0.282579
C	1.127763	1.226457	-0.645781
C	3.834589	0.506308	-0.711103
C	-2.573829	0.791041	-0.193751
C	2.125122	2.175771	-0.414928
C	1.515187	-0.081417	-0.925145
C	-0.287510	1.675391	-0.610725
C	3.456742	1.821635	-0.434382
C	2.850850	-0.449436	-0.957718
C	-3.272720	-0.330009	0.283531
C	-3.313988	1.916174	-0.559788
C	5.652610	-1.028452	-0.997180
C	-4.657570	-0.311078	0.389247
C	-4.693685	1.914784	-0.448151
C	-5.380575	0.811300	0.024371
C	6.115429	-1.883587	1.184610
C	5.579991	-0.893035	2.198795
H	1.861304	3.202592	-0.200644
H	0.784296	-0.849017	-1.148348
H	4.218683	2.565068	-0.238941
H	3.090702	-1.478287	-1.182457
H	-0.791065	-0.179342	-0.011492
H	-2.820835	2.795932	-0.934351
H	5.232727	-1.399801	-1.935614
H	6.731262	-0.890094	-1.113364
H	-5.244281	2.798694	-0.739089
H	-6.457930	0.818344	0.108352
H	6.082924	-2.888740	1.606289
H	7.162932	-1.664338	0.950395
H	5.752425	0.142204	1.909665
H	6.083660	-1.054747	3.152746
H	4.511569	-1.035049	2.363921

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	1.726231
Cl2	C18	1.722038
O3	C8	1.349469
O3	C17	1.416133
O4	C17	1.381700
O4	C21	1.424138
O5	C12	1.220973
N6	H27	1.008976
N6	C9	1.390714
N6	C12	1.362379
C7	C12	1.485183
C7	C11	1.392363
C7	C10	1.396143
C8	C13	1.396219
C8	C14	1.393559
C9	C15	1.404635
C9	C16	1.395616
C10	H23	1.081609
C10	C13	1.378043
C11	H24	1.083158
C11	C14	1.385819
C13	H25	1.082333
C14	H26	1.080079
C15	C18	1.389008
C16	C19	1.384207
C16	H28	1.075858
C17	H29	1.093097
C17	H30	1.093678
C18	C20	1.384053
C19	C20	1.383030
C19	H31	1.081248
C20	H32	1.080646
C21	C22	1.515407
C21	H34	1.095532
C21	H33	1.090506
C22	H35	1.088600
C22	H36	1.090805
C22	H37	1.090394

Solvation input


CPCM Dielectric	-0.03020393Eh
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	-1819.68181620	Eh
Nuclear Repulsion	1941.54161853	Eh
Electronic Energy	-3761.22343473	Eh
One Electron Energy	-6354.26924139	Eh
Two Electron Energy	2593.04580666	Eh
Potential Energy	-3634.20051291	Eh
Kinetic Energy	1814.51869671	Eh
Virial Ratio	2.00284545
Dispersion correction	-0.016437198	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.86688	-43.37229	1.49459
y	5.42619	-6.50672	-1.08053
z	0.05769	0.01991	0.07760
μ [Debye]			4.69192

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.6818162	Eh
Final Single Point Energy	-1819.6982534
CPCM Dielectric	-0.03020393	Eh
Nuclear Repulsion	1941.54161853	Eh
Dispersion correction	-0.016437198	Eh

Report data

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