etobenzanid_CONF53_gas

Title:	etobenzanid_CONF53_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379522
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_CONF53_gas
Cl	-2.848324	-1.863409	0.432438
Cl	-5.945508	-1.667035	0.367508
O	4.803478	-0.205169	0.493134
O	7.026873	-0.368430	0.129251
O	-0.679823	2.675940	-0.829267
N	-1.437474	0.625483	-0.171968
C	0.920577	1.064657	-0.169601
C	3.570316	0.249612	0.235450
C	-2.816736	0.770229	-0.221206
C	1.228762	0.062499	0.752883
C	1.964818	1.665496	-0.860322
C	-0.462193	1.557008	-0.421128
C	2.531036	-0.339801	0.956900
C	3.276707	1.262133	-0.677669
C	-3.606863	-0.356837	0.055376
C	-3.461619	1.972025	-0.516236
C	5.894121	0.274642	-0.270162
C	-4.992581	-0.276447	0.033285
C	-4.843709	2.033335	-0.527879
C	-5.621225	0.922378	-0.257385
C	7.106392	-1.738018	-0.226161
C	8.485748	-2.243192	0.126437
H	0.455355	-0.396580	1.357484
H	1.746455	2.461999	-1.558793
H	2.762393	-1.106799	1.683948
H	4.053045	1.754964	-1.246338
H	-1.116560	-0.310780	0.013375
H	-2.879772	2.849613	-0.740164
H	5.680407	0.117557	-1.341838
H	6.045068	1.344050	-0.085817
H	-5.324224	2.974373	-0.758558
H	-6.700333	0.974853	-0.270708
H	6.345863	-2.321828	0.301610
H	6.918402	-1.857911	-1.302412
H	9.259890	-1.695949	-0.410631
H	8.573368	-3.297266	-0.136194
H	8.677547	-2.147413	1.194811

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	1.728385
Cl2	C18	1.718578
O3	C17	1.415041
O3	C8	1.339371
O4	C21	1.417185
O4	C17	1.362424
O5	C12	1.210764
N6	H27	1.006939
N6	C9	1.387710
N6	C12	1.371493
C7	C12	1.489204
C7	C10	1.396523
C7	C11	1.388720
C8	C13	1.395708
C8	C14	1.394701
C9	C15	1.403950
C9	C16	1.395432
C10	H23	1.083722
C10	C13	1.378182
C11	H24	1.081647
C11	C14	1.384600
C13	H25	1.081855
C14	H26	1.081188
C15	C18	1.388224
C16	H28	1.076499
C16	C19	1.383498
C17	H30	1.095628
C17	H29	1.104010
C18	C20	1.384508
C19	C20	1.382723
C19	H31	1.081508
C20	H32	1.080465
C21	C22	1.510678
C21	H34	1.099105
C21	H33	1.094432
C22	H37	1.089671
C22	H36	1.089828
C22	H35	1.089593

Total SCF energy

	Value	Units
Total Energy	-1819.66920978	Eh
Nuclear Repulsion	1895.64859633	Eh
Electronic Energy	-3715.31780611	Eh
One Electron Energy	-6261.64812317	Eh
Two Electron Energy	2546.33031705	Eh
Potential Energy	-3634.24440421	Eh
Kinetic Energy	1814.57519443	Eh
Virial Ratio	2.00280728
Dispersion correction	-0.014949473	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	53.65460	-52.70603	0.94858
y	4.18348	-4.70023	-0.51675
z	-4.02073	3.70802	-0.31271
μ [Debye]			2.85838

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.66920978	Eh
Final Single Point Energy	-1819.68415925
Nuclear Repulsion	1895.64859633	Eh
Dispersion correction	-0.014949473	Eh

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