etobenzanid_CONF61_water

Title:	etobenzanid_CONF61_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379434
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_CONF61_water
Cl	-2.758553	-1.900481	0.211356
Cl	-5.850839	-1.815631	0.140311
O	4.921734	0.238776	0.193860
O	6.717658	-1.052068	0.662613
O	-0.768450	2.855341	-0.428118
N	-1.430105	0.702337	-0.074743
C	0.912125	1.238045	-0.057298
C	3.607166	0.512494	0.149989
C	-2.817357	0.796939	-0.115868
C	1.296884	0.133288	0.696950
C	1.905931	1.988837	-0.691168
C	-0.496223	1.687866	-0.197389
C	2.629746	-0.231189	0.809064
C	3.232196	1.629147	-0.601495
C	-3.564588	-0.385952	0.010863
C	-3.514637	1.995905	-0.272954
C	5.357686	-0.955023	0.833008
C	-4.952623	-0.355315	-0.022280
C	-4.898196	2.005128	-0.305850
C	-5.632140	0.839582	-0.183591
C	7.136980	-1.462392	-0.637536
C	8.621045	-1.733683	-0.600342
H	0.572069	-0.455169	1.246058
H	1.637084	2.856612	-1.278706
H	2.882189	-1.085107	1.422318
H	3.990522	2.207779	-1.113328
H	-1.066084	-0.234492	0.013290
H	-2.980950	2.924739	-0.372755
H	5.162516	-0.897493	1.907180
H	4.824334	-1.815804	0.406379
H	-5.414028	2.947230	-0.431311
H	-6.712419	0.853804	-0.211818
H	6.589762	-2.364721	-0.933480
H	6.915235	-0.687930	-1.377741
H	8.865991	-2.534796	0.097689
H	9.184134	-0.843416	-0.317511
H	8.959330	-2.038511	-1.590271

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	1.727336
Cl2	C18	1.722135
O3	C8	1.343479
O3	C17	1.422575
O4	C17	1.374036
O4	C21	1.426388
O5	C12	1.220795
N6	H27	1.008915
N6	C9	1.391082
N6	C12	1.363248
C7	C12	1.485062
C7	C10	1.391911
C7	C11	1.397544
C8	C13	1.393841
C8	C14	1.397227
C9	C15	1.404865
C9	C16	1.395849
C10	H23	1.083124
C10	C13	1.386338
C11	H24	1.081903
C11	C14	1.377097
C13	H25	1.081196
C14	H26	1.082519
C15	C18	1.388769
C16	H28	1.075879
C16	C19	1.383981
C17	H29	1.093273
C17	H30	1.098827
C18	C20	1.384032
C19	C20	1.382794
C19	H31	1.081378
C20	H32	1.080741
C21	C22	1.509116
C21	H33	1.096005
C21	H34	1.094014
C22	H35	1.090426
C22	H37	1.089640
C22	H36	1.090705

Solvation input


CPCM Dielectric	-0.03307327Eh
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	-1819.68232557	Eh
Nuclear Repulsion	1895.40263004	Eh
Electronic Energy	-3715.08495561	Eh
One Electron Energy	-6261.52370209	Eh
Two Electron Energy	2546.43874647	Eh
Potential Energy	-3634.19259279	Eh
Kinetic Energy	1814.51026721	Eh
Virial Ratio	2.00285039
Dispersion correction	-0.014904797	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	52.48803	-51.84832	0.63970
y	3.85570	-5.45936	-1.60365
z	-2.89305	2.81047	-0.08259
μ [Debye]			4.39352

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.68232557	Eh
Final Single Point Energy	-1819.69723037
CPCM Dielectric	-0.03307327	Eh
Nuclear Repulsion	1895.40263004	Eh
Dispersion correction	-0.014904797	Eh

Report data

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