etobenzanid_CONF14_gas

Title:	etobenzanid_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379534
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_CONF14_gas
Cl	-2.877346	-1.907000	-0.102304
Cl	-5.936407	-1.514564	-0.463158
O	4.807199	-0.776977	0.972950
O	6.201210	0.146561	-0.651711
O	-0.452632	2.670641	0.162359
N	-1.332941	0.564952	0.152554
C	1.031354	0.854347	0.454981
C	3.611981	-0.184096	0.771181
C	-2.692103	0.798670	-0.003328
C	1.231178	-0.389744	1.053345
C	2.147659	1.572667	0.043208
C	-0.308316	1.472188	0.252899
C	2.502005	-0.901906	1.214356
C	3.427088	1.062928	0.176698
C	-3.541253	-0.311742	-0.136482
C	-3.263052	2.071913	-0.027669
C	5.993778	-0.073994	0.691602
C	-4.910316	-0.145333	-0.295008
C	-4.629905	2.217164	-0.182422
C	-5.464218	1.123029	-0.319080
C	6.492767	-0.997586	-1.438809
C	7.930808	-1.462915	-1.297403
H	0.398981	-0.965365	1.441333
H	2.010991	2.545163	-0.409862
H	2.650687	-1.859289	1.695877
H	4.257002	1.636798	-0.208311
H	-1.061180	-0.402567	0.096626
H	-2.634463	2.940554	0.067916
H	5.983186	0.909539	1.172070
H	6.778481	-0.684119	1.150745
H	-5.052209	3.212423	-0.199696
H	-6.530797	1.241443	-0.443066
H	5.800783	-1.815891	-1.214791
H	6.301634	-0.695479	-2.468915
H	8.159242	-1.819346	-0.292239
H	8.629212	-0.663025	-1.541738
H	8.117777	-2.292186	-1.980239

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	1.728233
Cl2	C18	1.719282
O3	C8	1.349357
O3	C17	1.407591
O4	C17	1.377012
O4	C21	1.419014
O5	C12	1.210502
N6	C9	1.387892
N6	H27	1.006516
N6	C12	1.372225
C7	C12	1.489054
C7	C10	1.394895
C7	C11	1.389848
C8	C14	1.393795
C8	C13	1.394167
C9	C15	1.404208
C9	C16	1.395608
C10	H23	1.083709
C10	C13	1.379578
C11	H24	1.081526
C11	C14	1.383688
C13	H25	1.081920
C14	H26	1.079961
C15	C18	1.388220
C16	H28	1.076475
C16	C19	1.383233
C17	H30	1.094908
C17	H29	1.094668
C18	C20	1.384243
C19	H31	1.081286
C19	C20	1.382709
C20	H32	1.080271
C21	H33	1.094828
C21	C22	1.518054
C21	H34	1.090376
C22	H37	1.090373
C22	H35	1.090679
C22	H36	1.089629

Total SCF energy

	Value	Units
Total Energy	-1819.67025638	Eh
Nuclear Repulsion	1916.92682075	Eh
Electronic Energy	-3736.59707713	Eh
One Electron Energy	-6304.51667859	Eh
Two Electron Energy	2567.91960146	Eh
Potential Energy	-3634.24125974	Eh
Kinetic Energy	1814.57100335	Eh
Virial Ratio	2.00281017
Dispersion correction	-0.015704792	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	53.18995	-51.84445	1.34550
y	5.79807	-6.40737	-0.60930
z	-2.11218	2.07804	-0.03414
μ [Debye]			3.75532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.67025638	Eh
Final Single Point Energy	-1819.68596117
Nuclear Repulsion	1916.92682075	Eh
Dispersion correction	-0.015704792	Eh

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