naptalam_CONF11_gas

Title:	naptalam_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357632
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H13NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
naptalam_CONF11_gas
O	1.562933	-2.593303	-0.673540
O	3.666991	0.014768	-3.080656
O	1.553208	-0.687459	-3.018740
N	-0.423271	-1.600239	-0.268412
C	-2.107444	-0.307362	0.932344
C	-1.258722	-0.465796	-0.196728
C	-2.949863	0.832326	0.994913
C	-1.251957	0.468195	-1.197757
C	-2.130932	-1.230871	2.002157
C	-2.906328	1.784179	-0.048064
C	-3.799288	0.995773	2.112174
C	1.623191	-0.291600	-0.142649
C	-2.071628	1.607987	-1.113927
C	0.930693	-1.595052	-0.426910
C	-2.962261	-1.041701	3.071399
C	2.492262	0.289971	-1.066678
C	-3.810234	0.080456	3.126329
C	1.529742	0.243099	1.134629
C	3.261974	1.387484	-0.696023
C	2.291554	1.343684	1.495444
C	3.160790	1.915027	0.580761
C	2.502094	-0.195372	-2.468789
H	-0.612423	0.319601	-2.057431
H	-1.475079	-2.091165	1.977905
H	-3.545364	2.656550	0.010477
H	-4.444220	1.864987	2.154068
H	-2.043884	2.337981	-1.911604
H	-2.966417	-1.756333	3.883749
H	-4.465012	0.217823	3.976467
H	0.863354	-0.207623	1.858941
H	3.933267	1.843293	-1.410381
H	2.207856	1.750395	2.494368
H	3.758467	2.772743	0.857862
H	3.587706	-0.290780	-3.993880
H	-0.858115	-2.505555	-0.376583

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	C14	1.207087
O2	C22	1.332488
O2	H34	0.966242
O3	C22	1.202073
N4	C14	1.363219
N4	C6	1.410701
N4	H35	1.010142
C5	C9	1.413478
C5	C6	1.421349
C5	C7	1.418617
C6	C8	1.369103
C7	C11	1.412979
C7	C10	1.412700
C8	H23	1.081722
C8	C13	1.406419
C9	C15	1.367542
C9	H24	1.082052
C10	H25	1.082971
C10	C13	1.365222
C11	H26	1.083155
C11	C17	1.366175
C12	C14	1.503112
C12	C16	1.395471
C12	C18	1.387831
C13	H27	1.081642
C15	H28	1.081956
C15	C17	1.407591
C16	C19	1.390819
C16	C22	1.483769
C17	H29	1.081822
C18	C20	1.386302
C18	H30	1.082521
C19	H31	1.081066
C19	C21	1.385178
C20	H32	1.081789
C20	C21	1.385153
C21	H33	1.081517

Total SCF energy

	Value	Units
Total Energy	-974.28808989	Eh
Nuclear Repulsion	1703.59234778	Eh
Electronic Energy	-2677.88043766	Eh
One Electron Energy	-4708.49233036	Eh
Two Electron Energy	2030.61189270	Eh
Potential Energy	-1944.56259542	Eh
Kinetic Energy	970.27450553	Eh
Virial Ratio	2.00413655
Dispersion correction	-0.017856142	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.87848	5.43464	-0.44383
y	6.33461	-4.91680	1.41781
z	7.21177	-6.65185	0.55992
μ [Debye]			4.03553

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-974.28808989	Eh
Final Single Point Energy	-974.30594603
Nuclear Repulsion	1703.59234778	Eh
Dispersion correction	-0.017856142	Eh

Report data

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