etobenzanid_CONF8_octanol

Title:	etobenzanid_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379475
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_CONF8_octanol
Cl	-3.133678	-1.900589	-0.290788
Cl	-6.145347	-1.220829	-0.067515
O	4.750711	-1.466219	-0.302852
O	6.401924	0.183781	-0.248702
O	-0.246062	2.401632	0.075826
N	-1.315736	0.393049	-0.057330
C	1.084090	0.458465	-0.109446
C	3.592351	-0.778129	-0.272201
C	-2.653572	0.751738	0.056391
C	2.180482	1.128799	-0.642886
C	1.266415	-0.846050	0.353096
C	-0.207361	1.187850	-0.016517
C	3.422946	0.526111	-0.737844
C	2.502987	-1.454645	0.278335
C	-3.621547	-0.261787	-0.042850
C	-3.095706	2.059421	0.266635
C	5.893320	-0.905600	-0.920746
C	-4.974460	0.036006	0.055958
C	-4.448523	2.335407	0.360264
C	-5.400445	1.338128	0.253603
C	6.991046	-0.096720	1.014468
C	7.589594	1.178794	1.553284
H	2.070641	2.143799	-1.001890
H	0.454206	-1.400150	0.808381
H	4.237155	1.094872	-1.162505
H	2.634816	-2.461835	0.653203
H	-1.145049	-0.580307	-0.260520
H	-2.388043	2.865831	0.350818
H	6.606775	-1.735262	-0.964887
H	5.657864	-0.580386	-1.938297
H	-4.765286	3.357492	0.518254
H	-6.455322	1.563326	0.324522
H	6.244730	-0.483104	1.716366
H	7.763135	-0.868357	0.903332
H	8.370056	1.566824	0.897540
H	8.036816	0.990659	2.529618
H	6.829945	1.951361	1.680477

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	1.727762
Cl2	C18	1.722166
O3	C8	1.347667
O3	C17	1.414794
O4	C21	1.421740
O4	C17	1.377342
O5	C12	1.217905
N6	C9	1.389747
N6	H27	1.008882
N6	C12	1.364503
C7	C11	1.396047
C7	C12	1.486097
C7	C10	1.391395
C8	C14	1.395521
C8	C13	1.395193
C9	C16	1.396324
C9	C15	1.405011
C10	H23	1.082208
C10	C13	1.384184
C11	H24	1.083510
C11	C14	1.380249
C13	H25	1.080168
C14	H26	1.082745
C15	C18	1.388819
C16	C19	1.383853
C16	H28	1.076183
C17	H29	1.095128
C17	H30	1.093898
C18	C20	1.384214
C19	H31	1.081646
C19	C20	1.382786
C20	H32	1.080976
C21	C22	1.508482
C21	H33	1.094962
C21	H34	1.097222
C22	H35	1.090728
C22	H36	1.090243
C22	H37	1.090919

Solvation input


CPCM Dielectric	-0.02420497Eh
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	-1819.69297437	Eh
Nuclear Repulsion	1915.79641967	Eh
Electronic Energy	-3735.48939404	Eh
One Electron Energy	-6302.71506389	Eh
Two Electron Energy	2567.22566986	Eh
Potential Energy	-3634.21619044	Eh
Kinetic Energy	1814.52321607	Eh
Virial Ratio	2.00284910
Dispersion correction	-0.015600407	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	54.26078	-52.88978	1.37100
y	11.16737	-12.04773	-0.88036
z	5.16883	-5.13530	0.03352
μ [Debye]			4.14227

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.69297437	Eh
Final Single Point Energy	-1819.70857477
CPCM Dielectric	-0.02420497	Eh
Nuclear Repulsion	1915.79641967	Eh
Dispersion correction	-0.015600407	Eh

Report data

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