SP_B22

Title:	SP_B22
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484590
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C18H20N
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

39
SP_B22
C	0.239872	-2.361894	-0.018829
C	1.137088	-1.766484	0.938995
C	1.476503	-0.465893	0.830508
C	0.976708	0.374604	-0.232066
C	0.078821	-0.238817	-1.181503
C	-0.277981	-1.535231	-1.083561
H	1.521801	-2.361955	1.754421
H	2.143956	-0.022097	1.561607
H	-0.317119	0.354096	-1.996164
H	-0.942363	-1.968873	-1.817294
C	1.361937	1.675892	-0.289909
H	2.034731	2.025774	0.490910
H	1.832021	3.184532	-1.681244
H	0.347301	2.318288	-2.078469
C	0.145970	3.771799	-0.487433
C	-1.139345	3.475150	-0.041075
C	0.701696	5.013150	-0.198625
C	-1.867607	4.415796	0.673051
H	-1.577987	2.505589	-0.259010
C	-0.025750	5.954622	0.518758
H	1.701607	5.252894	-0.546129
C	-1.310127	5.657442	0.954906
H	-2.871356	4.181619	1.008857
H	0.410477	6.923752	0.731832
H	-1.878284	6.393643	1.511638
C	0.936339	2.722615	-1.256168
N	-0.100244	-3.628251	0.073089
C	-1.070825	-4.301860	-0.817253
C	0.440804	-4.566190	1.080910
H	-1.966891	-3.691333	-0.926471
H	-0.615006	-4.446614	-1.800855
C	-1.338508	-5.631500	-0.117030
H	1.524903	-4.470743	1.137911
H	0.009873	-4.330337	2.058102
C	-0.011064	-5.934625	0.578179
H	-2.135795	-5.510690	0.620291
H	-1.641100	-6.405092	-0.821596
H	0.713974	-6.325965	-0.139482
H	-0.106043	-6.652661	1.391678

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	C2	1.441158
C1	N27	1.314453
C1	C6	1.444021
C2	H7	1.080513
C2	C3	1.348521
C3	C4	1.444055
C3	H8	1.084875
C4	C11	1.358344
C4	C5	1.443578
C5	H9	1.082583
C5	C6	1.348180
C6	H10	1.080654
C11	H12	1.088461
C11	C26	1.486748
H13	C26	1.093756
H14	C26	1.089323
C15	C17	1.390393
C15	C26	1.521980
C15	C16	1.392577
C16	H19	1.086255
C16	C18	1.387500
C17	H21	1.085384
C17	C20	1.389311
C18	C22	1.389932
C18	H23	1.084028
C20	C22	1.388584
C20	H24	1.083931
C22	H25	1.083856
N27	C28	1.479353
N27	C29	1.479245
C28	C32	1.526404
C28	H31	1.093708
C28	H30	1.089773
C29	H34	1.093724
C29	H33	1.089784
C29	C35	1.526282
C32	H36	1.092659
C32	C35	1.528826
C32	H37	1.089229
C35	H39	1.089209
C35	H38	1.092641

Total SCF energy

	Value	Units
Total Energy	-753.04271738919454	Eh
Nuclear Repulsion	1278.18953291800858	Eh
Electronic Energy	-2031.23225334581912	Eh
One Electron Energy	-3534.47484175481986	Eh
Two Electron Energy	1503.24258840900075	Eh
Potential Energy	-1502.58530315867392	Eh
Kinetic Energy	749.54258576947927	Eh
Virial Ratio	2.00466969013658

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-1.867006022	2.268929997	0.401923975
y	-13.099238657	10.487618478	-2.611620180
z	0.230027086	-0.278617013	-0.048589927
μ [Debye]			6.717498371

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-753.04271739	Eh
Dispersion correction	-0.08738434	Eh
Final Single Point Energy	-753.13010173	Eh
Nuclear Repulsion	1278.18953292	Eh

Report data

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