etobenzanid_CONF33_octanol

Title:	etobenzanid_CONF33_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379493
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_CONF33_octanol
Cl	-3.966171	-1.393868	-0.658781
Cl	-4.586541	1.333674	-2.054341
O	4.053274	-0.329582	-1.296525
O	5.496729	0.723995	0.206476
O	-0.462668	-2.769949	2.399881
N	-1.737458	-1.321871	1.257924
C	0.660332	-1.450349	0.796566
C	2.991520	-0.702148	-0.552811
C	-1.974955	-0.101089	0.617127
C	0.629042	-1.174480	-0.570681
C	1.876023	-1.371250	1.464712
C	-0.535771	-1.894265	1.554102
C	1.780622	-0.812989	-1.239540
C	3.034129	-0.981681	0.812112
C	-3.019793	-0.002788	-0.304403
C	-1.215822	1.030121	0.897820
C	5.342046	-0.288343	-0.716711
C	-3.285751	1.209086	-0.932939
C	-1.469055	2.222353	0.244270
C	-2.504648	2.322062	-0.670476
C	5.492911	2.041123	-0.328522
C	5.860804	3.006305	0.771964
H	-0.291588	-1.264792	-1.133312
H	1.927047	-1.590233	2.523615
H	1.751519	-0.616330	-2.303956
H	3.944995	-0.901178	1.387090
H	-2.534676	-1.775562	1.687791
H	-0.427448	0.974738	1.636144
H	5.566194	-1.230975	-0.208755
H	6.017427	-0.171818	-1.570849
H	-0.865976	3.092637	0.464164
H	-2.711982	3.259384	-1.168169
H	6.210672	2.110169	-1.155586
H	4.507082	2.294293	-0.732521
H	5.147231	2.962540	1.595941
H	5.854678	4.024533	0.382538
H	6.857362	2.805815	1.167447

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	1.719395
Cl2	C18	1.721952
O3	C17	1.413796
O3	C8	1.348791
O4	C21	1.421641
O4	C17	1.378778
O5	C12	1.219635
N6	C12	1.363601
N6	H27	1.013004
N6	C9	1.399048
C7	C12	1.483774
C7	C10	1.395151
C7	C11	1.389453
C8	C13	1.396480
C8	C14	1.393904
C9	C15	1.396627
C9	C16	1.390938
C10	H23	1.082714
C10	C13	1.379922
C11	C14	1.385229
C11	H24	1.082512
C13	H25	1.082822
C14	H26	1.080165
C15	C18	1.390838
C16	C19	1.382994
C16	H28	1.081537
C17	H30	1.095112
C17	H29	1.093991
C18	C20	1.384819
C19	H31	1.081412
C19	C20	1.385336
C20	H32	1.081322
C21	H34	1.095066
C21	H33	1.097262
C21	C22	1.509301
C22	H36	1.090174
C22	H37	1.090748
C22	H35	1.090889

Solvation input


CPCM Dielectric	-0.02920502Eh
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	-1819.68760429	Eh
Nuclear Repulsion	1995.36389802	Eh
Electronic Energy	-3815.05150232	Eh
One Electron Energy	-6461.55240872	Eh
Two Electron Energy	2646.50090641	Eh
Potential Energy	-3634.22009999	Eh
Kinetic Energy	1814.53249569	Eh
Virial Ratio	2.00284101
Dispersion correction	-0.017807012	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	49.24495	-47.85648	1.38847
y	13.41391	-11.12721	2.28670
z	7.18624	-7.95680	-0.77056
μ [Debye]			7.07635

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.68760429	Eh
Final Single Point Energy	-1819.70541131
CPCM Dielectric	-0.02920502	Eh
Nuclear Repulsion	1995.36389802	Eh
Dispersion correction	-0.017807012	Eh

Report data

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