etobenzanid_CONF87_octanol

Title:	etobenzanid_CONF87_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379472
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_CONF87_octanol
Cl	-3.143618	-1.917503	0.000398
Cl	-6.164402	-1.212307	-0.001041
O	4.679040	-1.577374	-0.321735
O	6.369519	-0.082243	-0.170135
O	-0.245182	2.363271	0.353330
N	-1.330179	0.382635	0.038888
C	1.066905	0.426392	0.006977
C	3.542004	-0.863841	-0.182918
C	-2.668038	0.755265	0.052241
C	2.193671	0.942909	0.639140
C	1.206284	-0.739227	-0.748625
C	-0.216529	1.163716	0.144304
C	3.422541	0.310870	0.557601
C	2.427037	-1.375259	-0.846145
C	-3.636530	-0.262130	0.029156
C	-3.108394	2.079408	0.072510
C	5.818809	-1.222318	0.403632
C	-4.990729	0.047586	0.026843
C	-4.462207	2.366786	0.069505
C	-5.415336	1.364955	0.047817
C	7.533407	0.363239	0.502879
C	8.034321	1.619430	-0.167123
H	2.118285	1.853373	1.219100
H	0.370774	-1.159456	-1.295717
H	4.264992	0.754849	1.068385
H	2.523751	-2.276603	-1.438058
H	-1.159664	-0.610451	-0.005249
H	-2.399494	2.889370	0.090333
H	5.578716	-1.068186	1.467056
H	6.495872	-2.080694	0.322960
H	-4.778793	3.400939	0.085489
H	-6.470531	1.599577	0.045656
H	7.312641	0.561023	1.560224
H	8.307305	-0.415323	0.479068
H	7.293831	2.419305	-0.120481
H	8.285090	1.442395	-1.213920
H	8.935223	1.969388	0.337093

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	1.727440
Cl2	C18	1.722096
O3	C8	1.349537
O3	C17	1.396888
O4	C17	1.390058
O4	C21	1.416346
O5	C12	1.217968
N6	C9	1.388848
N6	H27	1.008585
N6	C12	1.364337
C7	C11	1.396076
C7	C12	1.486509
C7	C10	1.391410
C8	C13	1.393767
C8	C14	1.394478
C9	C16	1.395593
C9	C15	1.404850
C10	H23	1.082119
C10	C13	1.384284
C11	H24	1.083503
C11	C14	1.379958
C13	H25	1.080621
C14	H26	1.082652
C15	C18	1.389167
C16	C19	1.383981
C16	H28	1.076520
C17	H30	1.096235
C17	H29	1.101032
C18	C20	1.384266
C19	H31	1.081644
C19	C20	1.382964
C20	H32	1.080967
C21	H33	1.098105
C21	C22	1.509249
C21	H34	1.098018
C22	H36	1.090876
C22	H35	1.091009
C22	H37	1.090105

Solvation input


CPCM Dielectric	-0.02687222Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1819.69013612	Eh
Nuclear Repulsion	1907.61294606	Eh
Electronic Energy	-3727.30308218	Eh
One Electron Energy	-6286.33930391	Eh
Two Electron Energy	2559.03622173	Eh
Potential Energy	-3634.21150636	Eh
Kinetic Energy	1814.52137024	Eh
Virial Ratio	2.00284856
Dispersion correction	-0.015250677	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	56.42616	-54.86501	1.56115
y	12.95885	-13.58294	-0.62409
z	2.16346	-1.46672	0.69674
μ [Debye]			4.62587

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.69013612	Eh
Final Single Point Energy	-1819.7053868
CPCM Dielectric	-0.02687222	Eh
Nuclear Repulsion	1907.61294606	Eh
Dispersion correction	-0.015250677	Eh

Report data

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