etobenzanid_CONF60_gas

Title:	etobenzanid_CONF60_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379520
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_CONF60_gas
Cl	-2.705079	-1.910683	0.229465
Cl	-5.806663	-1.836431	0.227746
O	4.941327	0.233976	0.327734
O	6.723756	-1.089763	0.756837
O	-0.742956	2.859277	-0.309601
N	-1.403072	0.682013	-0.144445
C	0.936194	1.224938	-0.010801
C	3.630457	0.498173	0.250046
C	-2.787990	0.775446	-0.152289
C	1.952696	2.065711	-0.468854
C	1.297946	0.031656	0.601828
C	-0.471269	1.688064	-0.164587
C	3.276196	1.708707	-0.351271
C	2.627812	-0.338096	0.736717
C	-3.528397	-0.405479	0.016202
C	-3.485004	1.973029	-0.315899
C	5.366931	-1.010278	0.849749
C	-4.916135	-0.381195	0.018860
C	-4.868279	1.977744	-0.305745
C	-5.596439	0.813866	-0.141326
C	7.236215	-1.241941	-0.556007
C	8.703612	-1.588721	-0.461295
H	1.691033	3.010170	-0.926077
H	0.551629	-0.628043	1.028615
H	4.057250	2.361127	-0.718363
H	2.856179	-1.268467	1.237610
H	-1.043355	-0.257550	-0.149295
H	-2.942089	2.892613	-0.452094
H	5.108268	-1.083171	1.911987
H	4.864485	-1.823791	0.297656
H	-5.389357	2.916728	-0.433623
H	-6.676681	0.823189	-0.136527
H	6.690551	-2.038034	-1.081799
H	7.101194	-0.322290	-1.133659
H	9.122416	-1.705718	-1.460510
H	8.857451	-2.521282	0.080698
H	9.262311	-0.802524	0.045641

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	1.728865
Cl2	C18	1.718833
O3	C17	1.414852
O3	C8	1.339483
O4	C17	1.362323
O4	C21	1.417509
O5	C12	1.211026
N6	H27	1.006081
N6	C9	1.388088
N6	C12	1.371423
C7	C12	1.489660
C7	C11	1.389281
C7	C10	1.396420
C8	C14	1.393374
C8	C13	1.397310
C9	C15	1.403986
C9	C16	1.395278
C10	H23	1.081445
C10	C13	1.375838
C11	H24	1.083669
C11	C14	1.386887
C13	H25	1.081875
C14	H26	1.081034
C15	C18	1.387953
C16	C19	1.383320
C16	H28	1.076541
C17	H29	1.095705
C17	H30	1.104111
C18	C20	1.384429
C19	C20	1.382701
C19	H31	1.081465
C20	H32	1.080293
C21	C22	1.510788
C21	H33	1.099077
C21	H34	1.094381
C22	H36	1.089538
C22	H35	1.089732
C22	H37	1.089603

Total SCF energy

	Value	Units
Total Energy	-1819.66902953	Eh
Nuclear Repulsion	1897.98681413	Eh
Electronic Energy	-3717.65584365	Eh
One Electron Energy	-6266.27748240	Eh
Two Electron Energy	2548.62163874	Eh
Potential Energy	-3634.24098682	Eh
Kinetic Energy	1814.57195729	Eh
Virial Ratio	2.00280897
Dispersion correction	-0.014964764	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	52.61333	-51.77426	0.83907
y	4.57967	-5.37881	-0.79914
z	-3.02208	2.74849	-0.27360
μ [Debye]			3.02625

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.66902953	Eh
Final Single Point Energy	-1819.68399429
Nuclear Repulsion	1897.98681413	Eh
Dispersion correction	-0.014964764	Eh

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