etobenzanid_CONF53_octanol

Title:	etobenzanid_CONF53_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379485
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_octanol
Cl	-2.877338	-1.839483	0.514306
Cl	-5.966525	-1.652901	0.357492
O	4.802858	-0.212517	0.488267
O	7.025305	-0.373984	0.125501
O	-0.683351	2.690881	-0.747801
N	-1.446015	0.632987	-0.131900
C	0.914538	1.062411	-0.127831
C	3.566421	0.242634	0.243909
C	-2.825664	0.780237	-0.201250
C	1.229218	0.058921	0.792679
C	1.952809	1.657309	-0.837207
C	-0.467642	1.555943	-0.361631
C	2.534523	-0.344171	0.979892
C	3.266297	1.251775	-0.671390
C	-3.622532	-0.341704	0.081688
C	-3.469872	1.973977	-0.531296
C	5.889872	0.262479	-0.296594
C	-5.007490	-0.262726	0.020827
C	-4.851807	2.034029	-0.579184
C	-5.634499	0.926281	-0.309750
C	7.141326	-1.738175	-0.267553
C	8.511165	-2.233150	0.126645
H	0.464040	-0.404598	1.403853
H	1.738338	2.445445	-1.547137
H	2.767239	-1.114252	1.704546
H	4.035904	1.735886	-1.257001
H	-1.126009	-0.303254	0.064318
H	-2.895204	2.856242	-0.755108
H	5.679067	0.079210	-1.360623
H	6.033049	1.334531	-0.131075
H	-5.327917	2.970053	-0.838499
H	-6.713280	0.980221	-0.355225
H	6.370712	-2.348712	0.213497
H	6.997820	-1.825653	-1.351497
H	9.301677	-1.668900	-0.369863
H	8.617948	-3.279706	-0.159454
H	8.664735	-2.167481	1.204798

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	1.727951
Cl2	C18	1.722114
O3	C17	1.422402
O3	C8	1.340019
O4	C21	1.424419
O4	C17	1.368378
O5	C12	1.218089
N6	H27	1.008689
N6	C9	1.389217
N6	C12	1.364492
C7	C12	1.486155
C7	C10	1.397625
C7	C11	1.391088
C8	C13	1.396719
C8	C14	1.395067
C9	C15	1.404921
C9	C16	1.396048
C10	H23	1.083458
C10	C13	1.378896
C11	H24	1.082200
C11	C14	1.384631
C13	H25	1.082730
C14	H26	1.081480
C15	C18	1.388542
C16	H28	1.076442
C16	C19	1.384068
C17	H30	1.094163
C17	H29	1.100084
C18	C20	1.384254
C19	C20	1.382862
C19	H31	1.081696
C20	H32	1.081086
C21	H34	1.096896
C21	C22	1.508924
C21	H33	1.094537
C22	H37	1.091013
C22	H36	1.090199
C22	H35	1.090783

Solvation input


CPCM Dielectric	-0.02637837Eh
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	-1819.69163931	Eh
Nuclear Repulsion	1893.45502023	Eh
Electronic Energy	-3713.14665954	Eh
One Electron Energy	-6257.66747876	Eh
Two Electron Energy	2544.52081922	Eh
Potential Energy	-3634.21525472	Eh
Kinetic Energy	1814.52361540	Eh
Virial Ratio	2.00284814
Dispersion correction	-0.014925802	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	53.90786	-52.94051	0.96735
y	4.03120	-4.84641	-0.81521
z	-4.49133	3.91997	-0.57136
μ [Debye]			3.52824

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.69163931	Eh
Final Single Point Energy	-1819.70656511
CPCM Dielectric	-0.02637837	Eh
Nuclear Repulsion	1893.45502023	Eh
Dispersion correction	-0.014925802	Eh

Report data

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