etobenzanid_CONF9_octanol

Title:	etobenzanid_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379471
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_CONF9_octanol
Cl	-2.862454	-1.861642	-0.453676
Cl	-5.900751	-1.371630	-0.825660
O	4.807081	-1.055983	0.994613
O	6.263567	0.126224	-0.394160
O	-0.410708	2.540989	0.772316
N	-1.297791	0.502733	0.272720
C	1.055117	0.687424	0.718745
C	3.623272	-0.420661	0.893197
C	-2.651306	0.781880	0.129210
C	1.230412	-0.659495	1.044020
C	2.189172	1.466877	0.509941
C	-0.274385	1.342471	0.603158
C	2.494448	-1.205494	1.133463
C	3.462762	0.928574	0.578279
C	-3.506881	-0.275095	-0.224067
C	-3.215869	2.045044	0.316308
C	6.016150	-0.329985	0.882263
C	-4.869462	-0.062754	-0.388762
C	-4.576560	2.235600	0.150584
C	-5.416379	1.195622	-0.204527
C	6.584289	-0.879895	-1.347600
C	6.960019	-0.206661	-2.644668
H	0.388042	-1.301943	1.270199
H	2.084563	2.515886	0.265520
H	2.616936	-2.247311	1.401397
H	4.304915	1.573435	0.372694
H	-1.031956	-0.443581	0.045836
H	-2.596252	2.882171	0.587773
H	6.005920	0.539520	1.545941
H	6.782722	-1.033127	1.224277
H	-4.989182	3.224222	0.300116
H	-6.477419	1.354990	-0.335893
H	7.416080	-1.492036	-0.976751
H	5.733165	-1.550164	-1.507841
H	7.833153	0.436262	-2.526770
H	6.137135	0.395386	-3.033068
H	7.199686	-0.961653	-3.393687

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	1.727755
Cl2	C18	1.722670
O3	C17	1.414759
O3	C8	1.347339
O4	C17	1.377896
O4	C21	1.422739
O5	C12	1.218049
N6	C9	1.389432
N6	H27	1.008789
N6	C12	1.364445
C7	C10	1.396683
C7	C12	1.486614
C7	C11	1.391843
C8	C13	1.395684
C8	C14	1.394766
C9	C16	1.396181
C9	C15	1.404994
C10	H23	1.083274
C10	C13	1.379820
C11	H24	1.082176
C11	C14	1.384367
C13	H25	1.082670
C14	H26	1.080432
C15	C18	1.388827
C16	H28	1.076290
C16	C19	1.383928
C17	H29	1.093898
C17	H30	1.094995
C18	C20	1.384403
C19	H31	1.081661
C19	C20	1.383096
C20	H32	1.080954
C21	H34	1.095148
C21	H33	1.097325
C21	C22	1.508908
C22	H35	1.090694
C22	H36	1.091079
C22	H37	1.090176

Solvation input


CPCM Dielectric	-0.02424013Eh
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	-1819.69316194	Eh
Nuclear Repulsion	1918.13399042	Eh
Electronic Energy	-3737.82715236	Eh
One Electron Energy	-6307.35731139	Eh
Two Electron Energy	2569.53015904	Eh
Potential Energy	-3634.20822943	Eh
Kinetic Energy	1814.51506749	Eh
Virial Ratio	2.00285371
Dispersion correction	-0.015546321	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.00268	-49.60299	1.39968
y	7.95359	-8.88365	-0.93006
z	-2.77565	2.63139	-0.14427
μ [Debye]			4.28723

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.69316194	Eh
Final Single Point Energy	-1819.70870826
CPCM Dielectric	-0.02424013	Eh
Nuclear Repulsion	1918.13399042	Eh
Dispersion correction	-0.015546321	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License