etobenzanid_CONF18_gas

Title:	etobenzanid_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379531
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_CONF18_gas
Cl	-2.885806	-1.808730	0.633159
Cl	-5.953920	-1.361269	0.772210
O	4.791720	-1.055528	-0.687070
O	6.283924	0.346523	0.433110
O	-0.443908	2.524639	-0.835925
N	-1.330953	0.516024	-0.214496
C	1.030813	0.689819	-0.607283
C	3.601701	-0.420079	-0.649333
C	-2.692676	0.777441	-0.163526
C	2.158145	1.488247	-0.454538
C	1.214767	-0.678850	-0.805770
C	-0.304123	1.349946	-0.578396
C	3.433176	0.949905	-0.456194
C	2.480098	-1.228183	-0.829964
C	-3.548334	-0.264328	0.228467
C	-3.260688	2.010129	-0.487709
C	5.984916	-0.310498	-0.740240
C	-4.921675	-0.072983	0.291731
C	-4.631808	2.180960	-0.421183
C	-5.473317	1.154535	-0.033470
C	6.632769	-0.471222	1.539396
C	8.062847	-0.975175	1.474561
H	2.034252	2.553526	-0.314579
H	0.373403	-1.337494	-0.986796
H	4.274685	1.604104	-0.282271
H	2.614649	-2.287819	-1.002243
H	-1.063874	-0.396905	0.113879
H	-2.627663	2.827975	-0.786497
H	6.744667	-1.046989	-1.021713
H	5.926166	0.454977	-1.520519
H	-5.052133	3.143773	-0.677629
H	-6.543253	1.294588	0.018498
H	6.502190	0.160270	2.418424
H	5.935188	-1.308366	1.644342
H	8.232393	-1.645527	0.630998
H	8.296843	-1.535527	2.380024
H	8.768744	-0.148628	1.399222

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	1.728553
Cl2	C18	1.719323
O3	C8	1.349579
O3	C17	1.407698
O4	C17	1.377618
O4	C21	1.419249
O5	C12	1.210688
N6	C9	1.387525
N6	H27	1.006281
N6	C12	1.371943
C7	C11	1.395167
C7	C12	1.489515
C7	C10	1.389855
C8	C13	1.393757
C8	C14	1.394150
C9	C16	1.395440
C9	C15	1.403956
C10	H23	1.081553
C10	C13	1.384023
C11	H24	1.083732
C11	C14	1.379643
C13	H25	1.079983
C14	H26	1.081948
C15	C18	1.388049
C16	C19	1.383322
C16	H28	1.076507
C17	H30	1.094641
C17	H29	1.094928
C18	C20	1.384509
C19	C20	1.382753
C19	H31	1.081410
C20	H32	1.080314
C21	C22	1.517661
C21	H34	1.094734
C21	H33	1.090194
C22	H35	1.090741
C22	H36	1.090235
C22	H37	1.089563

Total SCF energy

	Value	Units
Total Energy	-1819.67021303	Eh
Nuclear Repulsion	1915.74193996	Eh
Electronic Energy	-3735.41215299	Eh
One Electron Energy	-6302.13682440	Eh
Two Electron Energy	2566.72467141	Eh
Potential Energy	-3634.23767353	Eh
Kinetic Energy	1814.56746050	Eh
Virial Ratio	2.00281210
Dispersion correction	-0.015717496	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	53.68030	-52.34095	1.33935
y	6.45665	-7.02566	-0.56902
z	0.01665	0.16794	0.18459
μ [Debye]			3.72848

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.67021303	Eh
Final Single Point Energy	-1819.68593053
Nuclear Repulsion	1915.74193996	Eh
Dispersion correction	-0.015717496	Eh

Report data

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