etobenzanid_CONF17_gas

Title:	etobenzanid_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379532
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_CONF17_gas
Cl	-2.661461	-1.877850	0.295740
Cl	-5.732723	-1.657574	0.681086
O	4.982974	-0.171011	-0.938540
O	5.525889	-1.325087	1.013731
O	-0.604573	2.748098	-0.838732
N	-1.304922	0.642108	-0.304136
C	1.034076	1.055473	-0.651005
C	3.688225	0.176070	-0.785311
C	-2.671906	0.802688	-0.128924
C	1.461501	-0.046423	0.080961
C	1.969530	1.731093	-1.433966
C	-0.356465	1.586116	-0.607113
C	2.774847	-0.486576	0.030733
C	3.272707	1.292232	-1.512620
C	-3.436577	-0.338806	0.160488
C	-3.327902	2.031019	-0.218600
C	5.463863	-1.360542	-0.361978
C	-4.809696	-0.247954	0.342269
C	-4.695776	2.102544	-0.025595
C	-5.449113	0.976660	0.251659
C	6.474740	-0.431357	1.574953
C	7.897456	-0.955353	1.506398
H	0.786866	-0.563749	0.753085
H	1.662412	2.604747	-1.992277
H	3.069000	-1.314485	0.658205
H	3.988810	1.808398	-2.138212
H	-0.983843	-0.311654	-0.276357
H	-2.766516	2.921577	-0.443153
H	4.818227	-2.205468	-0.623113
H	6.443018	-1.504653	-0.830266
H	-5.185151	3.064017	-0.098196
H	-6.517910	1.037392	0.396095
H	6.406687	0.556276	1.107866
H	6.174503	-0.309903	2.616184
H	8.567905	-0.264121	2.017454
H	8.259690	-1.052283	0.482297
H	7.983371	-1.927229	1.991522

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	1.728512
Cl2	C18	1.718664
O3	C8	1.349192
O3	C17	1.406649
O4	C21	1.419169
O4	C17	1.377563
O5	C12	1.210540
N6	H27	1.006740
N6	C9	1.387491
N6	C12	1.372048
C7	C12	1.488997
C7	C10	1.390195
C7	C11	1.394476
C8	C14	1.395511
C8	C13	1.392583
C9	C15	1.404097
C9	C16	1.395410
C10	H23	1.083748
C10	C13	1.386050
C11	H24	1.081344
C11	C14	1.377336
C13	H25	1.079667
C14	H26	1.081941
C15	C18	1.388076
C16	C19	1.383274
C16	H28	1.076416
C17	H30	1.094900
C17	H29	1.094960
C18	C20	1.384465
C19	C20	1.382751
C19	H31	1.081290
C20	H32	1.080221
C21	H33	1.094633
C21	H34	1.090438
C21	C22	1.517693
C22	H36	1.090592
C22	H37	1.089619
C22	H35	1.090175

Total SCF energy

	Value	Units
Total Energy	-1819.67028350	Eh
Nuclear Repulsion	1922.11986327	Eh
Electronic Energy	-3741.79014677	Eh
One Electron Energy	-6314.87475589	Eh
Two Electron Energy	2573.08460912	Eh
Potential Energy	-3634.24515606	Eh
Kinetic Energy	1814.57487256	Eh
Virial Ratio	2.00280805
Dispersion correction	-0.015759479	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.56671	-50.19745	1.36925
y	7.11655	-7.58690	-0.47035
z	2.05792	-1.88418	0.17374
μ [Debye]			3.70638

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.6702835	Eh
Final Single Point Energy	-1819.68604298
Nuclear Repulsion	1922.11986327	Eh
Dispersion correction	-0.015759479	Eh

Report data

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