dodemorph_cis_CONF20_gas

Title:	dodemorph_cis_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438136
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_CONF20_gas
O	-4.224990	0.221132	-0.257827
N	-1.438781	0.102374	0.109951
C	-0.085742	-0.369414	0.380908
C	-0.009948	-1.786719	0.997283
C	0.680296	0.653596	1.226066
C	-2.070995	-0.544734	-1.016150
C	-2.337424	0.148706	1.241734
C	-3.367636	0.168506	-1.374619
C	-3.628987	0.855632	0.849922
C	1.076890	-2.727220	0.463730
C	0.785984	2.053193	0.619495
C	2.533762	-2.332681	0.733820
C	1.692150	2.134127	-0.610026
C	3.146953	-1.435563	-0.338269
C	3.179427	1.929931	-0.288049
C	4.477020	-0.816521	0.072610
C	3.982971	1.240690	-1.401752
C	5.021360	0.227192	-0.908406
C	-4.107635	-0.522401	-2.499949
C	-4.637068	0.864638	1.979043
H	0.389127	-0.413490	-0.605334
H	-0.965856	-2.293106	0.832401
H	0.090887	-1.709677	2.085666
H	1.677102	0.250589	1.425292
H	0.215247	0.723106	2.214236
H	-2.292985	-1.612372	-0.832969
H	-1.394810	-0.501981	-1.874951
H	-1.875525	0.706431	2.059274
H	-2.586795	-0.853567	1.634134
H	-3.105496	1.193287	-1.685087
H	-3.369059	1.893508	0.583628
H	0.932923	-2.868244	-0.613497
H	0.892777	-3.707526	0.911142
H	1.159854	2.742270	1.383305
H	-0.216359	2.397703	0.357094
H	3.143314	-3.236302	0.825025
H	2.599821	-1.839242	1.710036
H	1.546272	3.097543	-1.104931
H	1.366262	1.388014	-1.341967
H	2.442101	-0.639600	-0.580034
H	3.268404	-2.007167	-1.264844
H	3.258698	1.342928	0.628825
H	3.634721	2.891655	-0.037821
H	5.225530	-1.602646	0.209764
H	4.356910	-0.361984	1.061184
H	4.485205	1.984349	-2.025246
H	3.294043	0.725759	-2.077086
H	5.856932	0.748816	-0.432638
H	5.444670	-0.278932	-1.780983
H	-4.361657	-1.549155	-2.233012
H	-5.031593	0.003563	-2.738750
H	-3.494534	-0.547144	-3.401296
H	-4.898581	-0.150256	2.281742
H	-4.232568	1.384545	2.848119
H	-5.552308	1.374694	1.679823

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	1.408871
O1	C8	1.408918
N2	C7	1.445904
N2	C3	1.458326
N2	C6	1.444488
C3	C5	1.532206
C3	H21	1.095498
C3	C4	1.547390
C4	H23	1.095756
C4	H22	1.094246
C4	C10	1.533114
C5	C11	1.529042
C5	H24	1.093493
C5	H25	1.094341
C6	H26	1.105751
C6	H27	1.093889
C6	C8	1.522659
C7	C9	1.523613
C7	H28	1.092144
C7	H29	1.104860
C8	H30	1.102399
C8	C19	1.513710
C9	C20	1.513679
C9	H31	1.102570
C10	C12	1.533325
C10	H33	1.093195
C10	H32	1.095916
C11	H34	1.094537
C11	C13	1.529513
C11	H35	1.091894
C12	H37	1.095830
C12	H36	1.093802
C12	C14	1.526499
C13	H38	1.092878
C13	H39	1.094817
C13	C15	1.535369
C14	H41	1.095455
C14	H40	1.090332
C14	C16	1.523520
C15	H43	1.093078
C15	H42	1.091565
C15	C17	1.536578
C16	C18	1.532330
C16	H44	1.094107
C16	H45	1.094673
C17	C18	1.532586
C17	H47	1.093550
C17	H46	1.092709
C18	H48	1.093905
C18	H49	1.093958
C19	H51	1.089662
C19	H52	1.090381
C19	H50	1.090874
C20	H55	1.089658
C20	H54	1.090512
C20	H53	1.090883

Total SCF energy

	Value	Units
Total Energy	-837.05713737	Eh
Nuclear Repulsion	1760.52063577	Eh
Electronic Energy	-2597.57777314	Eh
One Electron Energy	-4631.02030150	Eh
Two Electron Energy	2033.44252835	Eh
Potential Energy	-1669.87973003	Eh
Kinetic Energy	832.82259265	Eh
Virial Ratio	2.00508457
Dispersion correction	-0.029906582	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.06191	-10.60166	0.46025
y	-1.29939	1.23082	-0.06857
z	0.20216	-0.14413	0.05804
μ [Debye]			1.19195

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.05713737	Eh
Final Single Point Energy	-837.08704396
Nuclear Repulsion	1760.52063577	Eh
Dispersion correction	-0.029906582	Eh

Report data

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