naptalam_CONF38_gas

Title:	naptalam_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357623
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_CONF38_gas
O	-1.530736	-1.096803	-1.320152
O	-3.788713	-2.089005	2.194875
O	-1.658830	-1.965789	1.538996
N	0.141324	0.032207	-0.239916
C	2.499256	0.304036	-0.687419
C	1.306068	-0.468717	-0.833399
C	3.714564	-0.215128	-1.205103
C	1.337822	-1.659023	-1.518032
C	2.531478	1.572702	-0.060980
C	3.712848	-1.449812	-1.889518
C	4.907100	0.524426	-1.039165
C	-2.131074	0.512152	0.312423
C	2.547276	-2.138835	-2.050556
C	-1.155178	-0.300118	-0.496392
C	3.700988	2.267611	0.078637
C	-2.989011	-0.057639	1.255301
C	4.908056	1.734960	-0.407235
C	-2.264909	1.858984	-0.002325
C	-3.978750	0.720456	1.845083
C	-3.244182	2.632485	0.602230
C	-4.105848	2.061291	1.524634
C	-2.885856	-1.472270	1.701071
H	0.274695	0.641769	0.549281
H	0.438184	-2.237712	-1.647888
H	1.621558	2.038775	0.295058
H	4.643257	-1.833970	-2.288051
H	5.828903	0.112828	-1.431684
H	2.540994	-3.079912	-2.584119
H	3.695034	3.238108	0.556543
H	5.829256	2.289510	-0.289290
H	-1.615990	2.300573	-0.748462
H	-4.644544	0.266278	2.566168
H	-3.339240	3.678414	0.342737
H	-4.876527	2.657390	1.993900
H	-1.660718	-2.897888	1.794492

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	1.205957
O2	C22	1.199731
O3	C22	1.332450
O3	H35	0.966483
N4	H23	1.006074
N4	C14	1.362768
N4	C6	1.399920
C5	C9	1.415266
C5	C7	1.419331
C5	C6	1.429040
C6	C8	1.373521
C7	C10	1.411691
C7	C11	1.413017
C8	H24	1.077540
C8	C13	1.405909
C9	H25	1.082562
C9	C15	1.367532
C10	H26	1.082620
C10	C13	1.363541
C11	H27	1.083146
C11	C17	1.365551
C12	C18	1.389581
C12	C14	1.505436
C12	C16	1.396330
C13	H28	1.081829
C15	H29	1.081801
C15	C17	1.405988
C16	C22	1.486786
C16	C19	1.390273
C17	H30	1.081687
C18	C20	1.386638
C18	H31	1.082967
C19	H32	1.081445
C19	C21	1.384442
C20	C21	1.385482
C20	H33	1.081823
C21	H34	1.081430

Total SCF energy

	Value	Units
Total Energy	-974.28877844	Eh
Nuclear Repulsion	1645.21605218	Eh
Electronic Energy	-2619.50483062	Eh
One Electron Energy	-4591.21528642	Eh
Two Electron Energy	1971.71045580	Eh
Potential Energy	-1944.55506405	Eh
Kinetic Energy	970.26628561	Eh
Virial Ratio	2.00414576
Dispersion correction	-0.015445745	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.08573	-7.06686	1.01887
y	6.55105	-5.33203	1.21901
z	-0.79669	1.37672	0.58003
μ [Debye]			4.29896

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-974.28877844	Eh
Final Single Point Energy	-974.30422419
Nuclear Repulsion	1645.21605218	Eh
Dispersion correction	-0.015445745	Eh

Report data

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