naproanilide_CONF51_gas

Title:	naproanilide_CONF51_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379326
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_CONF51_gas
O	0.074958	-0.299190	0.042028
O	-2.849104	-2.076218	-0.818974
N	-2.477666	0.011069	0.033270
C	-0.597362	-1.465164	-0.411524
C	3.647639	0.177194	0.616431
C	4.147860	0.131436	-0.709109
C	1.410855	-0.195783	-0.209509
C	2.264892	-0.003452	0.840104
C	3.236789	-0.075913	-1.768843
C	1.900738	-0.228815	-1.533879
C	-2.104660	-1.207052	-0.422606
C	-0.267824	-2.670902	0.452956
C	4.553585	0.396407	1.678979
C	5.532091	0.304857	-0.930344
C	5.887766	0.563869	1.434604
C	6.384258	0.517404	0.116618
C	-3.761523	0.549566	0.163670
C	-4.931131	-0.124089	-0.185815
C	-3.849199	1.843304	0.679919
C	-6.154973	0.505126	-0.013151
C	-5.077240	2.456180	0.845903
C	-6.242850	1.789198	0.499930
H	1.875797	0.020538	1.850716
H	3.609233	-0.097453	-2.785578
H	1.217343	-0.352916	-2.364193
H	-0.558321	-2.501058	1.489780
H	0.801455	-2.881657	0.425439
H	-0.796258	-3.548077	0.086621
H	4.175270	0.432373	2.693190
H	5.909635	0.269140	-1.944985
H	-1.719941	0.613432	0.315083
H	6.570797	0.734375	2.256188
H	7.442499	0.652452	-0.062471
H	-4.890104	-1.123340	-0.586112
H	-2.945599	2.375937	0.954670
H	-7.055834	-0.027428	-0.288435
H	-5.120686	3.459737	1.247783
H	-7.205447	2.265176	0.627975
H	-0.323531	-1.684162	-1.450406

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	1.363299
O1	C4	1.420288
O2	C11	1.211096
N3	C17	1.398310
N3	H31	1.008170
N3	C11	1.353061
C4	C12	1.519778
C4	C11	1.529278
C4	H39	1.096458
C5	C6	1.417523
C5	C13	1.413436
C5	C8	1.412321
C6	C14	1.412485
C6	C9	1.412827
C7	C8	1.366769
C7	C10	1.412456
C8	H23	1.083193
C9	H24	1.083018
C9	C10	1.365144
C10	H25	1.082521
C12	H27	1.090198
C12	H28	1.087603
C12	H26	1.090064
C13	C15	1.366675
C13	H29	1.083070
C14	C16	1.366563
C14	H30	1.083195
C15	H32	1.081945
C15	C16	1.409167
C16	H33	1.081751
C17	C19	1.395693
C17	C18	1.394250
C18	H34	1.077230
C18	C20	1.386908
C19	H35	1.084287
C19	C21	1.382481
C20	C22	1.385574
C20	H36	1.082102
C21	H37	1.081907
C21	C22	1.386798
C22	H38	1.081454

Total SCF energy

	Value	Units
Total Energy	-939.55286025	Eh
Nuclear Repulsion	1601.73595172	Eh
Electronic Energy	-2541.28881198	Eh
One Electron Energy	-4454.46369614	Eh
Two Electron Energy	1913.17488417	Eh
Potential Energy	-1875.02319858	Eh
Kinetic Energy	935.47033833	Eh
Virial Ratio	2.00436414
Dispersion correction	-0.015803170	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.21474	-0.10579	1.10895
y	-1.33877	1.91987	0.58110
z	2.06755	-1.83272	0.23482
μ [Debye]			3.23776

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-939.55286025	Eh
Final Single Point Energy	-939.56866342
Nuclear Repulsion	1601.73595172	Eh
Dispersion correction	-0.015803170	Eh

Report data

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