SP_sm18dhs

Title:	SP_sm18dhs
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337567
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H16N
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

33
SP_sm18dhs
C	-0.854565	-5.671424	0.080565
C	-0.505852	-5.047089	1.286517
C	0.081822	-3.800661	1.258521
C	0.324831	-3.162125	0.002605
C	-0.040372	-3.819720	-1.213200
C	-0.626059	-5.066457	-1.163455
H	-0.696597	-5.544182	2.230472
H	0.364564	-3.288236	2.171927
H	0.150604	-3.322219	-2.158071
H	-0.907703	-5.578685	-2.076101
C	0.897444	-1.922846	-0.033641
H	2.563610	-0.836250	-0.110045
C	0.896233	0.578772	-0.025645
C	-0.490783	0.797758	0.029386
C	1.744783	1.695971	-0.047350
C	-1.010473	2.072388	0.062242
H	-1.178329	-0.044365	0.045235
C	1.239749	2.979438	-0.013677
H	2.821465	1.557711	-0.092693
C	-0.158539	3.211432	0.044044
H	-2.084927	2.194135	0.104239
H	1.935109	3.808114	-0.033243
C	1.471463	-0.757542	-0.057460
H	-1.316923	-6.653375	0.111298
N	-0.666647	4.471103	0.079993
C	0.225334	5.619399	0.054589
C	-2.104772	4.682522	0.114232
H	-0.364450	6.532915	0.108938
H	0.911316	5.610993	0.909235
H	0.812937	5.651004	-0.870643
H	-2.307500	5.751898	0.137005
H	-2.592972	4.265379	-0.774352
H	-2.554629	4.236433	1.008675

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	H24	1.085793
C1	C2	1.402040
C1	C6	1.402065
C2	H7	1.083760
C2	C3	1.378306
C3	C4	1.429723
C3	H8	1.084819
C4	C11	1.365654
C4	C5	1.429680
C5	H9	1.084786
C5	C6	1.378353
C6	H10	1.083801
C11	C23	1.299230
H12	C23	1.096241
C13	C15	1.403083
C13	C23	1.455210
C13	C14	1.405275
C14	C16	1.376895
C14	H17	1.087263
C15	H19	1.086469
C15	C18	1.379667
C16	C20	1.422513
C16	H21	1.082145
C18	C20	1.418578
C18	H22	1.081948
C20	N25	1.358763
N25	C27	1.453985
N25	C26	1.454256
C26	H29	1.095930
C26	H30	1.096508
C26	H28	1.088720
C27	H31	1.088661
C27	H33	1.096082
C27	H32	1.096325

Total SCF energy

	Value	Units
Total Energy	-673.80826031357731	Eh
Nuclear Repulsion	1023.58439401512851	Eh
Electronic Energy	-1697.39268086712354	Eh
One Electron Energy	-2923.83323859001257	Eh
Two Electron Energy	1226.44055772288903	Eh
Potential Energy	-1344.14075785370733	Eh
Kinetic Energy	670.33249754013002	Eh
Virial Ratio	2.00518513243234
Dispersion correction	-0.011053676	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-673.80826031	Eh
Final Single Point Energy	-673.81931399
Nuclear Repulsion	1023.58439402	Eh
Dispersion correction	-0.011053676	Eh

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