naproanilide_CONF4_water

Title:	naproanilide_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379296
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_CONF4_water
O	0.296070	-2.021143	-0.585320
O	-2.419421	-1.685461	1.667974
N	-2.000977	-0.586526	-0.287788
C	-0.687026	-2.550537	0.283897
C	3.208087	0.146041	-0.584335
C	3.169832	0.699440	0.721914
C	1.217332	-1.139193	-0.108471
C	2.215613	-0.774150	-0.976842
C	2.132669	0.299016	1.589641
C	1.177231	-0.598690	1.196671
C	-1.784759	-1.544246	0.633601
C	-1.304932	-3.750915	-0.410934
C	4.251588	0.537100	-1.459409
C	4.164589	1.626279	1.113047
C	5.200170	1.433803	-1.052906
C	5.157815	1.987028	0.245783
C	-2.928077	0.464213	-0.281654
C	-3.882264	0.671493	0.714533
C	-2.867499	1.348792	-1.361143
C	-4.749798	1.752080	0.616167
C	-3.740825	2.418516	-1.446414
C	-4.690245	2.629985	-0.454841
H	-0.237730	-2.875567	1.227586
H	2.244076	-1.194696	-1.975252
H	0.409716	-0.875282	1.906256
H	-1.768322	-3.471899	-1.357428
H	-2.067528	-4.196499	0.225834
H	-0.545082	-4.507971	-0.601385
H	4.287578	0.113426	-2.455650
H	4.124533	2.047568	2.110354
H	-1.406565	-0.616017	-1.105870
H	5.993642	1.723583	-1.729430
H	5.915512	2.696977	0.549858
H	-3.963649	0.011167	1.561446
H	-2.128026	1.193779	-2.138231
H	-5.483028	1.902544	1.397820
H	-3.675751	3.089264	-2.292938
H	-5.372720	3.466779	-0.517698
H	2.092317	0.713303	2.589426

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	C7	1.361596
O1	C4	1.415017
O2	C11	1.221747
N3	C17	1.401287
N3	H31	1.011659
N3	C11	1.346453
C4	C11	1.529684
C4	C12	1.518389
C4	H23	1.094559
C5	C8	1.409190
C5	C13	1.416890
C5	C6	1.419155
C6	C9	1.410318
C6	C14	1.414764
C7	C10	1.413205
C7	C8	1.372549
C8	H24	1.083740
C9	H39	1.082974
C9	C10	1.368636
C10	H25	1.081246
C12	H28	1.089393
C12	H27	1.088839
C12	H26	1.090152
C13	C15	1.367161
C13	H29	1.083186
C14	H30	1.083379
C14	C16	1.367035
C15	H32	1.082245
C15	C16	1.412248
C16	H33	1.081940
C17	C18	1.394929
C17	C19	1.396942
C18	C20	1.389230
C18	H34	1.076994
C19	H35	1.083843
C19	C21	1.383575
C20	C22	1.386118
C20	H36	1.082242
C21	H37	1.082008
C21	C22	1.389005
C22	H38	1.081641

Solvation input


CPCM Dielectric	-0.03228482Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-939.56868860	Eh
Nuclear Repulsion	1649.86222246	Eh
Electronic Energy	-2589.43091107	Eh
One Electron Energy	-4551.29876676	Eh
Two Electron Energy	1961.86785569	Eh
Potential Energy	-1874.97752789	Eh
Kinetic Energy	935.40883929	Eh
Virial Ratio	2.00444709
Dispersion correction	-0.016587778	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.50261	2.09887	0.59626
y	-0.76919	1.05501	0.28582
z	-2.34162	1.10882	-1.23280
μ [Debye]			3.55581

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-939.5686886	Eh
Final Single Point Energy	-939.58527638
CPCM Dielectric	-0.03228482	Eh
Nuclear Repulsion	1649.86222246	Eh
Dispersion correction	-0.016587778	Eh

Report data

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