naproanilide_CONF33_octanol

Title:	naproanilide_CONF33_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379321
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H17NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
naproanilide_CONF33_octanol
O	0.201054	-2.321094	0.611529
O	-1.943912	-1.264094	-1.993270
N	-1.922621	-0.675845	0.211638
C	-0.606731	-2.578610	-0.520648
C	2.545577	0.294623	-0.529267
C	3.292376	0.460899	0.663301
C	1.193075	-1.400192	0.530141
C	1.491712	-0.651471	-0.578053
C	2.957297	-0.337619	1.783295
C	1.939726	-1.241679	1.722986
C	-1.553328	-1.420708	-0.849913
C	-1.411393	-3.831321	-0.225199
C	2.872257	1.090762	-1.651321
C	4.336929	1.411005	0.701613
C	3.889465	2.004643	-1.586860
C	4.631463	2.167942	-0.400116
C	-2.719053	0.474142	0.259525
C	-2.787702	1.128573	1.491877
C	-3.426333	0.991461	-0.825726
C	-3.539344	2.280160	1.638330
C	-4.173309	2.151152	-0.663401
C	-4.236077	2.804444	0.557359
H	0.948401	-0.747433	-1.509747
H	3.522358	-0.224262	2.700610
H	1.689714	-1.848931	2.584072
H	-2.035214	-4.083588	-1.081670
H	-2.058635	-3.699156	0.642279
H	-0.745489	-4.673170	-0.038497
H	2.303044	0.970274	-2.565255
H	4.903205	1.531752	1.617579
H	-1.524351	-0.943902	1.101636
H	4.127997	2.608814	-2.452751
H	5.433024	2.894202	-0.363940
H	-2.241582	0.731727	2.340384
H	-3.406682	0.508706	-1.788938
H	-3.574770	2.771238	2.602226
H	-4.714519	2.544289	-1.514623
H	-4.819068	3.709155	0.666893
H	0.012493	-2.748461	-1.407922

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C4	1.414445
O1	C7	1.356020
O2	C11	1.218339
N3	H31	1.011222
N3	C17	1.399667
N3	C11	1.348365
C4	H39	1.095236
C4	C11	1.531404
C4	C12	1.517912
C5	C13	1.414059
C5	C6	1.416889
C5	C8	1.417076
C6	C14	1.412537
C6	C9	1.415731
C7	C8	1.370351
C7	C10	1.416154
C8	H23	1.082797
C9	H24	1.083333
C9	C10	1.362502
C10	H25	1.082927
C12	H28	1.089493
C12	H26	1.089190
C12	H27	1.090371
C13	C15	1.368958
C13	H29	1.083419
C14	C16	1.368762
C14	H30	1.083625
C15	C16	1.409109
C15	H32	1.082445
C16	H33	1.082249
C17	C19	1.394860
C17	C18	1.397027
C18	H34	1.084296
C18	C20	1.382956
C19	H35	1.077597
C19	C21	1.388959
C20	H36	1.082362
C20	C22	1.388816
C21	C22	1.385996
C21	H37	1.082610
C22	H38	1.081840

Solvation input


CPCM Dielectric	-0.02721736Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-939.58010758	Eh
Nuclear Repulsion	1670.39319865	Eh
Electronic Energy	-2609.97330623	Eh
One Electron Energy	-4592.40702554	Eh
Two Electron Energy	1982.43371931	Eh
Potential Energy	-1874.99691583	Eh
Kinetic Energy	935.41680825	Eh
Virial Ratio	2.00445074
Dispersion correction	-0.016909741	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.04870	2.37579	0.32709
y	-0.82815	0.67508	-0.15308
z	1.38353	0.09820	1.48174
μ [Debye]			3.87652

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-939.58010758	Eh
Final Single Point Energy	-939.59701732
CPCM Dielectric	-0.02721736	Eh
Nuclear Repulsion	1670.39319865	Eh
Dispersion correction	-0.016909741	Eh

Report data

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