etobenzanid_CONF1_octanol

Title:	etobenzanid_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379514
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_CONF1_octanol
Cl	-3.005639	-1.918626	-0.004961
Cl	-6.038596	-1.321814	0.190044
O	4.817828	-1.291426	-0.366747
O	6.467337	0.365193	-0.375280
O	-0.270625	2.486651	-0.252955
N	-1.272574	0.445639	-0.085750
C	1.119113	0.574975	-0.233360
C	3.650620	-0.619967	-0.353356
C	-2.619016	0.770383	0.020887
C	2.186835	1.217594	-0.852655
C	1.345754	-0.675223	0.345065
C	-0.192066	1.272978	-0.186946
C	3.441337	0.636442	-0.922434
C	2.592716	-1.263016	0.290671
C	-3.550931	-0.280452	0.059805
C	-3.103365	2.077484	0.097658
C	5.949681	-0.739577	-1.013246
C	-4.911746	-0.019645	0.155552
C	-4.462826	2.316060	0.197744
C	-5.380079	1.281359	0.223155
C	7.233165	0.123785	0.798744
C	6.406324	-0.049326	2.057141
H	2.044677	2.193274	-1.298690
H	0.561030	-1.201364	0.875146
H	4.232053	1.182809	-1.416107
H	2.757044	-2.228446	0.752355
H	-1.073386	-0.539870	-0.166124
H	-2.423739	2.911771	0.075864
H	6.665687	-1.566813	-1.051859
H	5.694759	-0.441527	-2.034399
H	-4.812867	3.337961	0.254023
H	-6.440477	1.477951	0.296540
H	7.885126	-0.745028	0.647908
H	7.880823	0.995729	0.904485
H	7.068412	-0.028718	2.924353
H	5.867037	-0.995452	2.081363
H	5.687496	0.763084	2.173695

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	1.727759
Cl2	C18	1.722389
O3	C8	1.346630
O3	C17	1.415482
O4	C21	1.422358
O4	C17	1.376766
O5	C12	1.218003
N6	C9	1.389149
N6	H27	1.008645
N6	C12	1.364635
C7	C11	1.396043
C7	C12	1.486120
C7	C10	1.391587
C8	C14	1.395508
C8	C13	1.395067
C9	C16	1.396066
C9	C15	1.405075
C10	H23	1.082177
C10	C13	1.384335
C11	H24	1.083329
C11	C14	1.379628
C13	H25	1.080491
C14	H26	1.082687
C15	C18	1.388886
C16	C19	1.383861
C16	H28	1.076291
C17	H29	1.094749
C17	H30	1.093880
C18	C20	1.384383
C19	C20	1.382970
C19	H31	1.081655
C20	H32	1.080961
C21	C22	1.515651
C21	H34	1.091297
C21	H33	1.096650
C22	H35	1.091257
C22	H37	1.091013
C22	H36	1.089299

Solvation input


CPCM Dielectric	-0.02460639Eh
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	-1819.69116372	Eh
Nuclear Repulsion	1928.48973475	Eh
Electronic Energy	-3748.18089846	Eh
One Electron Energy	-6328.14510667	Eh
Two Electron Energy	2579.96420821	Eh
Potential Energy	-3634.21553514	Eh
Kinetic Energy	1814.52437143	Eh
Virial Ratio	2.00284746
Dispersion correction	-0.016367638	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.44339	-49.97143	1.47196
y	9.13904	-10.05399	-0.91495
z	4.35319	-4.25462	0.09857
μ [Debye]			4.41243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.69116372	Eh
Final Single Point Energy	-1819.70753135
CPCM Dielectric	-0.02460639	Eh
Nuclear Repulsion	1928.48973475	Eh
Dispersion correction	-0.016367638	Eh

Report data

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