naptalam_CONF2_gas

Title:	naptalam_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357630
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_CONF2_gas
O	1.902491	-2.831386	0.568499
O	0.166885	-1.084776	-1.844744
O	0.013182	1.086775	-2.330725
N	0.168391	-1.502680	1.087056
C	-1.872864	-0.282825	0.546440
C	-0.567841	-0.306150	1.114485
C	-2.606120	0.931004	0.577528
C	-0.047386	0.824706	1.688061
C	-2.463521	-1.413708	-0.064665
C	-2.022582	2.083091	1.147654
C	-3.903612	0.964625	0.018464
C	2.184432	-0.538319	0.066519
C	-0.769535	2.029552	1.685762
C	1.406191	-1.729648	0.552887
C	-3.720008	-1.346772	-0.600918
C	1.792708	0.347022	-0.941259
C	-4.452319	-0.145211	-0.557083
C	3.389062	-0.318712	0.725537
C	2.582588	1.455258	-1.228461
C	4.173906	0.783159	0.427446
C	3.764962	1.679600	-0.546449
C	0.564346	0.184085	-1.763371
H	0.933252	0.792141	2.142632
H	-1.917170	-2.346160	-0.119299
H	-2.582705	3.009541	1.149579
H	-4.457791	1.894515	0.048980
H	-0.325178	2.911515	2.126456
H	-4.154269	-2.223128	-1.063982
H	-5.445180	-0.104113	-0.984210
H	3.706831	-1.014357	1.490749
H	2.262461	2.140490	-2.001155
H	5.103404	0.939084	0.958634
H	4.368879	2.545228	-0.782501
H	-0.667910	-1.113173	-2.332312
H	-0.302299	-2.347851	1.376335

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	1.208464
O2	C22	1.332143
O2	H34	0.967167
O3	C22	1.200217
N4	C14	1.367114
N4	C6	1.405160
N4	H35	1.009725
C5	C9	1.414645
C5	C6	1.423483
C5	C7	1.418454
C6	C8	1.370656
C7	C10	1.411689
C7	C11	1.413212
C8	H23	1.081363
C8	C13	1.404692
C9	H24	1.082105
C9	C15	1.367775
C10	C13	1.364754
C10	H25	1.082613
C11	C17	1.365309
C11	H26	1.082932
C12	C16	1.397459
C12	C14	1.503821
C12	C18	1.390563
C13	H27	1.081445
C15	C17	1.407817
C15	H28	1.082132
C16	C19	1.390893
C16	C22	1.487041
C17	H29	1.081619
C18	H30	1.081873
C18	C20	1.385265
C19	C21	1.383285
C19	H31	1.081240
C20	C21	1.385393
C20	H32	1.081869
C21	H33	1.081549

Total SCF energy

	Value	Units
Total Energy	-974.28521016	Eh
Nuclear Repulsion	1760.74601974	Eh
Electronic Energy	-2735.03122990	Eh
One Electron Energy	-4822.40384435	Eh
Two Electron Energy	2087.37261445	Eh
Potential Energy	-1944.56455556	Eh
Kinetic Energy	970.27934539	Eh
Virial Ratio	2.00412857
Dispersion correction	-0.019970424	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.28697	2.72154	-0.56544
y	4.66571	-3.83361	0.83210
z	2.10066	-1.67718	0.42348
μ [Debye]			2.77446

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-974.28521016	Eh
Final Single Point Energy	-974.30518059
Nuclear Repulsion	1760.74601974	Eh
Dispersion correction	-0.019970424	Eh

Report data

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