etobenzanid_CONF5_octanol

Title:	etobenzanid_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379487
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_CONF5_octanol
Cl	-2.426958	-1.761116	0.741272
Cl	-5.521136	-1.719555	0.911571
O	5.150598	0.288230	-0.699552
O	5.377687	-1.943075	-0.026961
O	-0.609402	2.823778	-0.875474
N	-1.197703	0.721268	-0.223114
C	1.116676	1.232533	-0.618416
C	3.824157	0.519159	-0.687682
C	-2.584205	0.794205	-0.166526
C	2.112920	2.194859	-0.441779
C	1.504374	-0.084635	-0.846666
C	-0.300513	1.678891	-0.597118
C	3.445505	1.845046	-0.463527
C	2.840988	-0.449637	-0.880920
C	-3.288653	-0.336477	0.279980
C	-3.322925	1.920636	-0.534550
C	5.649135	-1.002888	-0.996549
C	-4.675619	-0.326524	0.353285
C	-4.704632	1.908861	-0.458975
C	-5.396260	0.795638	-0.017339
C	6.196080	-1.923586	1.136096
C	5.803577	-0.876489	2.158841
H	1.842807	3.229233	-0.273025
H	0.771110	-0.861108	-1.029831
H	4.208902	2.598272	-0.313059
H	3.084376	-1.486784	-1.060482
H	-0.797764	-0.146764	0.099591
H	-2.821800	2.808388	-0.879856
H	5.218767	-1.364512	-1.935175
H	6.724635	-0.850408	-1.131296
H	-5.253739	2.793639	-0.751890
H	-6.475752	0.794708	0.039520
H	6.094880	-2.918522	1.573258
H	7.248194	-1.803261	0.850605
H	4.735825	-0.918653	2.380075
H	6.051662	0.136114	1.842400
H	6.338716	-1.068244	3.090420

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	1.727688
Cl2	C18	1.722532
O3	C8	1.346445
O3	C17	1.415532
O4	C17	1.377584
O4	C21	1.422269
O5	C12	1.218056
N6	H27	1.008746
N6	C9	1.389572
N6	C12	1.364504
C7	C12	1.485972
C7	C11	1.391883
C7	C10	1.396343
C8	C13	1.396996
C8	C14	1.393746
C9	C15	1.405011
C9	C16	1.396422
C10	H23	1.082298
C10	C13	1.377906
C11	H24	1.083575
C11	C14	1.385979
C13	H25	1.082943
C14	H26	1.080349
C15	C18	1.388937
C16	C19	1.383822
C16	H28	1.076321
C17	H29	1.094078
C17	H30	1.094581
C18	C20	1.384172
C19	C20	1.382988
C19	H31	1.081735
C20	H32	1.080989
C21	C22	1.515413
C21	H34	1.096780
C21	H33	1.091444
C22	H36	1.089516
C22	H35	1.091245
C22	H37	1.091322

Solvation input


CPCM Dielectric	-0.02446495Eh
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	-1819.69123822	Eh
Nuclear Repulsion	1938.49574359	Eh
Electronic Energy	-3758.18698182	Eh
One Electron Energy	-6348.10662479	Eh
Two Electron Energy	2589.91964297	Eh
Potential Energy	-3634.20898175	Eh
Kinetic Energy	1814.51774352	Eh
Virial Ratio	2.00285117
Dispersion correction	-0.016344423	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.62314	-44.07242	1.55072
y	5.53938	-6.50270	-0.96332
z	0.13849	-0.00005	0.13844
μ [Debye]			4.65356

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.69123822	Eh
Final Single Point Energy	-1819.70758265
CPCM Dielectric	-0.02446495	Eh
Nuclear Repulsion	1938.49574359	Eh
Dispersion correction	-0.016344423	Eh

Report data

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