etobenzanid_CONF1_gas

Title:	etobenzanid_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379538
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_CONF1_gas
Cl	-2.982007	-1.922404	0.045850
Cl	-6.018282	-1.332934	0.301385
O	4.819391	-1.306315	-0.354675
O	6.500052	0.321700	-0.409958
O	-0.260683	2.486872	-0.214163
N	-1.271199	0.443412	-0.133000
C	1.126362	0.572046	-0.217108
C	3.654413	-0.628075	-0.329223
C	-2.615295	0.766135	-0.009058
C	2.220968	1.253692	-0.736092
C	1.327772	-0.716977	0.277349
C	-0.184515	1.278900	-0.182578
C	3.475448	0.672545	-0.797766
C	2.571756	-1.310526	0.223362
C	-3.539874	-0.286796	0.080960
C	-3.099643	2.074189	0.034591
C	5.933580	-0.767218	-1.026583
C	-4.898992	-0.031846	0.202413
C	-4.456864	2.307947	0.164493
C	-5.367064	1.270324	0.246845
C	7.230136	0.076512	0.778830
C	6.378328	0.056168	2.034984
H	2.089306	2.265794	-1.093972
H	0.523282	-1.270863	0.746925
H	4.299100	1.253380	-1.186020
H	2.720000	-2.309080	0.612466
H	-1.081437	-0.538057	-0.249261
H	-2.413358	2.900466	-0.037349
H	6.633033	-1.608574	-1.096431
H	5.651421	-0.449704	-2.035844
H	-4.811216	3.329149	0.196847
H	-6.426390	1.458591	0.343747
H	7.797428	-0.859516	0.687506
H	7.959831	0.885332	0.843173
H	7.025995	0.027859	2.912292
H	5.722216	-0.811041	2.078518
H	5.763947	0.953753	2.103885

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	1.728485
Cl2	C18	1.719138
O3	C8	1.348270
O3	C17	1.408369
O4	C21	1.416459
O4	C17	1.373630
O5	C12	1.210783
N6	C9	1.387842
N6	H27	1.006383
N6	C12	1.371634
C7	C11	1.395218
C7	C12	1.489709
C7	C10	1.390017
C8	C14	1.394000
C8	C13	1.393978
C9	C16	1.395530
C9	C15	1.404141
C10	H23	1.081556
C10	C13	1.383928
C11	H24	1.083741
C11	C14	1.379388
C13	H25	1.080052
C14	H26	1.081891
C15	C18	1.388147
C16	C19	1.383317
C16	H28	1.076520
C17	H29	1.096354
C17	H30	1.095005
C18	C20	1.384454
C19	C20	1.382717
C19	H31	1.081418
C20	H32	1.080281
C21	C22	1.517865
C21	H34	1.091231
C21	H33	1.098321
C22	H35	1.090845
C22	H37	1.089895
C22	H36	1.088315

Total SCF energy

	Value	Units
Total Energy	-1819.67015400	Eh
Nuclear Repulsion	1930.74898195	Eh
Electronic Energy	-3750.41913595	Eh
One Electron Energy	-6332.14858703	Eh
Two Electron Energy	2581.72945108	Eh
Potential Energy	-3634.24364685	Eh
Kinetic Energy	1814.57349286	Eh
Virial Ratio	2.00280874
Dispersion correction	-0.016448445	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.16058	-49.87291	1.28767
y	9.32453	-9.84329	-0.51876
z	3.75747	-3.70861	0.04886
μ [Debye]			3.53081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.670154	Eh
Final Single Point Energy	-1819.68660244
Nuclear Repulsion	1930.74898195	Eh
Dispersion correction	-0.016448445	Eh

Report data

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