dodemorph_cis_CONF100_gas

Title:	dodemorph_cis_CONF100_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438149
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H35NO
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

55
dodemorph_cis_CONF100_gas
O	-4.522402	-0.118389	-0.191079
N	-1.771398	0.198241	0.461601
C	-0.333474	-0.073694	0.377031
C	0.203989	-0.653418	1.695297
C	0.428834	1.208490	-0.029715
C	-2.308941	0.584827	-0.828850
C	-2.563364	-0.893282	0.995121
C	-3.782340	0.948891	-0.731575
C	-4.035673	-0.510142	1.069093
C	1.718917	-0.855014	1.772254
C	0.994407	1.211272	-1.453915
C	2.308509	-1.686691	0.639077
C	2.213517	2.117943	-1.631807
C	3.805463	-1.970390	0.784215
C	3.466963	1.637465	-0.898206
C	4.757888	-0.767973	0.766221
C	4.088381	0.373173	-1.484555
C	5.176842	-0.249047	-0.612081
C	-4.368734	1.287182	-2.086239
C	-4.891143	-1.658517	1.562963
H	-0.160749	-0.838147	-0.404555
H	-0.257603	-1.627241	1.875303
H	-0.110949	-0.002339	2.517474
H	1.248697	1.366323	0.670213
H	-0.222080	2.073367	0.118993
H	-2.183791	-0.217894	-1.580670
H	-1.773357	1.457337	-1.205392
H	-2.240284	-1.126415	2.009686
H	-2.458346	-1.817944	0.396344
H	-3.865021	1.827258	-0.070159
H	-4.118442	0.334553	1.772976
H	1.939216	-1.348052	2.724558
H	2.226908	0.110287	1.829309
H	0.219740	1.513068	-2.164086
H	1.258674	0.191044	-1.745749
H	2.107992	-1.204605	-0.318130
H	1.781048	-2.645640	0.597120
H	1.961624	3.126558	-1.289844
H	2.438622	2.211476	-2.698680
H	4.110075	-2.671482	0.000234
H	3.949998	-2.507191	1.727196
H	3.232639	1.484838	0.158595
H	4.217694	2.433222	-0.911944
H	5.675263	-1.065861	1.280942
H	4.352305	0.046517	1.372304
H	4.522357	0.617906	-2.459082
H	3.320179	-0.373692	-1.694427
H	5.972790	0.489101	-0.468371
H	5.636835	-1.074742	-1.164383
H	-4.279923	0.446212	-2.775215
H	-5.424379	1.543013	-1.999876
H	-3.852238	2.141641	-2.524424
H	-4.816062	-2.519757	0.897916
H	-4.576879	-1.970123	2.559396
H	-5.939074	-1.365578	1.619583

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	C9	1.406559
O1	C8	1.406739
N2	C3	1.465853
N2	C6	1.450402
N2	C7	1.450268
C3	C5	1.546141
C3	H21	1.106842
C3	C4	1.537131
C4	H22	1.092612
C4	H23	1.095018
C4	C10	1.530219
C5	H24	1.089489
C5	C11	1.532392
C5	H25	1.092619
C6	C8	1.520825
C6	H27	1.090829
C6	H26	1.106913
C7	C9	1.523142
C7	H29	1.106600
C7	H28	1.089988
C8	H30	1.102649
C8	C19	1.514402
C9	C20	1.514761
C9	H31	1.102638
C10	C12	1.524269
C10	H32	1.094761
C10	H33	1.092299
C11	C13	1.529682
C11	H35	1.093558
C11	H34	1.093404
C12	C14	1.530497
C12	H36	1.090348
C12	H37	1.095244
C13	H38	1.094392
C13	H39	1.094367
C13	C15	1.529757
C14	H41	1.094650
C14	C16	1.534029
C14	H40	1.094963
C15	H43	1.094082
C15	H42	1.093175
C15	C17	1.525909
C16	H45	1.093265
C16	H44	1.093276
C16	C18	1.531184
C17	H46	1.094501
C17	H47	1.091782
C17	C18	1.527454
C18	H49	1.094716
C18	H48	1.095011
C19	H52	1.090355
C19	H51	1.089630
C19	H50	1.090782
C20	H55	1.089577
C20	H54	1.090293
C20	H53	1.090715

Total SCF energy

	Value	Units
Total Energy	-837.05739523	Eh
Nuclear Repulsion	1737.70479124	Eh
Electronic Energy	-2574.76218647	Eh
One Electron Energy	-4585.25284388	Eh
Two Electron Energy	2010.49065741	Eh
Potential Energy	-1669.88419915	Eh
Kinetic Energy	832.82680392	Eh
Virial Ratio	2.00507980
Dispersion correction	-0.029242649	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.01919	-12.47187	0.54732
y	-0.96544	0.98019	0.01475
z	-1.36913	1.47326	0.10413
μ [Debye]			1.41662

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.05739523	Eh
Final Single Point Energy	-837.08663788
Nuclear Repulsion	1737.70479124	Eh
Dispersion correction	-0.029242649	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License