etobenzanid_CONF82_octanol

Title:	etobenzanid_CONF82_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379474
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_CONF82_octanol
Cl	-3.005149	-1.894083	0.254319
Cl	-6.019552	-1.282650	0.639221
O	4.745081	-1.315595	-0.931018
O	6.132278	-0.478843	0.647051
O	-0.326468	2.471167	-0.592334
N	-1.311408	0.446775	-0.235104
C	1.059561	0.556174	-0.606010
C	3.581704	-0.642267	-0.799259
C	-2.655266	0.775768	-0.104595
C	2.217071	1.267363	-0.302601
C	1.188427	-0.767850	-1.030592
C	-0.245093	1.260597	-0.488064
C	3.468837	0.681042	-0.377633
C	2.431735	-1.358456	-1.130502
C	-3.566769	-0.263617	0.148456
C	-3.156751	2.074385	-0.208763
C	5.960539	-0.661972	-0.719975
C	-4.920169	0.002468	0.310364
C	-4.510680	2.317335	-0.055475
C	-5.403892	1.295714	0.210240
C	7.362745	0.147105	0.964510
C	7.396172	0.444880	2.444295
H	2.146703	2.296949	0.022924
H	0.326760	-1.354365	-1.325839
H	4.331870	1.268293	-0.097188
H	2.520694	-2.380428	-1.476554
H	-1.090398	-0.520489	-0.053510
H	-2.492923	2.898170	-0.406311
H	6.725331	-1.326428	-1.137957
H	5.999203	0.294259	-1.263434
H	-4.874423	3.332291	-0.141191
H	-6.458607	1.495486	0.337166
H	8.201876	-0.505052	0.687996
H	7.478157	1.076480	0.391170
H	6.603929	1.138744	2.729598
H	8.351189	0.903099	2.702491
H	7.290623	-0.463837	3.038878

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	1.727728
Cl2	C18	1.722881
O3	C8	1.350621
O3	C17	1.396102
O4	C21	1.416559
O4	C17	1.389889
O5	C12	1.217774
N6	C9	1.389685
N6	H27	1.008673
N6	C12	1.365036
C7	C11	1.396394
C7	C12	1.487362
C7	C10	1.392004
C8	C14	1.394660
C8	C13	1.393433
C9	C16	1.395974
C9	C15	1.405416
C10	H23	1.082112
C10	C13	1.384312
C11	H24	1.083347
C11	C14	1.380077
C13	H25	1.080897
C14	H26	1.082632
C15	C18	1.388779
C16	H28	1.076250
C16	C19	1.384069
C17	H29	1.095955
C17	H30	1.100555
C18	C20	1.384376
C19	H31	1.081569
C19	C20	1.382802
C20	H32	1.080945
C21	H34	1.098079
C21	C22	1.509818
C21	H33	1.098139
C22	H36	1.090269
C22	H35	1.091098
C22	H37	1.091071

Solvation input


CPCM Dielectric	-0.02662602Eh
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	-1819.69011481	Eh
Nuclear Repulsion	1909.28181067	Eh
Electronic Energy	-3728.97192548	Eh
One Electron Energy	-6289.70725672	Eh
Two Electron Energy	2560.73533124	Eh
Potential Energy	-3634.19959035	Eh
Kinetic Energy	1814.50947553	Eh
Virial Ratio	2.00285512
Dispersion correction	-0.015236982	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	54.58606	-52.79256	1.79350
y	11.98254	-12.00075	-0.01821
z	2.63295	-2.80771	-0.17476
μ [Debye]			4.58053

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.69011481	Eh
Final Single Point Energy	-1819.70535179
CPCM Dielectric	-0.02662602	Eh
Nuclear Repulsion	1909.28181067	Eh
Dispersion correction	-0.015236982	Eh

Report data

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