etobenzanid_CONF2_octanol

Title:	etobenzanid_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379501
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_CONF2_octanol
Cl	-2.662033	-1.589871	-1.148295
Cl	-5.692488	-1.088996	-1.529905
O	4.965208	-0.856194	0.985780
O	5.613099	-1.021174	-1.256861
O	-0.527113	2.121716	1.789126
N	-1.256351	0.422778	0.455297
C	1.070216	0.555485	1.031063
C	3.690739	-0.426466	0.929059
C	-2.609205	0.701988	0.309377
C	1.509683	-0.201343	-0.051256
C	1.974513	0.829302	2.058596
C	-0.299883	1.121313	1.132553
C	2.806462	-0.684770	-0.117075
C	3.261104	0.337484	2.016692
C	-3.391682	-0.195096	-0.437201
C	-3.240086	1.819695	0.858708
C	5.485875	-1.670096	-0.049280
C	-4.751129	0.025575	-0.614605
C	-4.595748	2.022513	0.668511
C	-5.365715	1.136232	-0.062387
C	6.723714	-0.145156	-1.403947
C	6.517793	1.230745	-0.803087
H	0.859859	-0.402398	-0.894480
H	1.665401	1.421188	2.910097
H	3.101266	-1.241470	-0.994513
H	3.948103	0.540827	2.828531
H	-0.949241	-0.445121	0.042853
H	-2.677688	2.531972	1.437298
H	6.450590	-2.012785	0.338465
H	4.836382	-2.536062	-0.208600
H	-5.061065	2.896288	1.104263
H	-6.424364	1.302118	-0.204495
H	7.625681	-0.611657	-0.989252
H	6.876072	-0.054596	-2.480831
H	5.578790	1.673735	-1.138134
H	7.325796	1.887132	-1.130600
H	6.527378	1.220390	0.286240

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	1.727264
Cl2	C18	1.722266
O3	C17	1.415938
O3	C8	1.346163
O4	C21	1.422149
O4	C17	1.376785
O5	C12	1.218002
N6	C9	1.389052
N6	H27	1.008799
N6	C12	1.364353
C7	C10	1.391882
C7	C12	1.485810
C7	C11	1.395906
C8	C13	1.393938
C8	C14	1.396836
C9	C16	1.396082
C9	C15	1.405137
C10	H23	1.083384
C10	C13	1.385521
C11	H24	1.082097
C11	C14	1.378027
C13	H25	1.080149
C14	H26	1.082774
C15	C18	1.388619
C16	C19	1.383882
C16	H28	1.076288
C17	H29	1.094741
C17	H30	1.094130
C18	C20	1.384276
C19	H31	1.081611
C19	C20	1.382952
C20	H32	1.080949
C21	H34	1.091372
C21	C22	1.515434
C21	H33	1.096877
C22	H37	1.089418
C22	H35	1.090974
C22	H36	1.091319

Solvation input


CPCM Dielectric	-0.02442433Eh
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	-1819.69117507	Eh
Nuclear Repulsion	1935.52697695	Eh
Electronic Energy	-3755.21815202	Eh
One Electron Energy	-6342.17742878	Eh
Two Electron Energy	2586.95927676	Eh
Potential Energy	-3634.22112814	Eh
Kinetic Energy	1814.52995307	Eh
Virial Ratio	2.00284439
Dispersion correction	-0.016392894	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	48.83515	-47.29586	1.53928
y	9.43553	-10.20672	-0.77119
z	4.39387	-4.90192	-0.50804
μ [Debye]			4.56268

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.69117507	Eh
Final Single Point Energy	-1819.70756796
CPCM Dielectric	-0.02442433	Eh
Nuclear Repulsion	1935.52697695	Eh
Dispersion correction	-0.016392894	Eh

Report data

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