dodemorph_cis_CONF34_gas

Title:	dodemorph_cis_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438131
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_CONF34_gas
O	-4.187291	0.429321	-0.254635
N	-1.522579	-0.403801	-0.047213
C	-0.085651	-0.580459	0.119257
C	0.190028	-1.964594	0.729836
C	0.640213	0.551813	0.862949
C	-2.280499	-0.068147	1.133109
C	-1.967595	0.363921	-1.186042
C	-3.763467	-0.303449	0.872407
C	-3.453499	0.120478	-1.418418
C	1.659122	-2.391102	0.744159
C	0.731895	1.864288	0.081794
C	2.303503	-2.522819	-0.639489
C	1.825032	2.824790	0.565756
C	3.827778	-2.381808	-0.654282
C	3.219154	2.670954	-0.055554
C	4.356366	-1.087172	-0.031664
C	4.010576	1.408730	0.303724
C	3.748305	0.198273	-0.589400
C	-4.625026	0.109472	2.047462
C	-4.000967	0.964264	-2.550685
H	0.315411	-0.598814	-0.900247
H	-0.401738	-2.690511	0.166206
H	-0.185535	-1.996143	1.757636
H	1.647223	0.217265	1.113034
H	0.161059	0.735571	1.830124
H	-2.139199	0.980836	1.451869
H	-1.967898	-0.700985	1.967025
H	-1.412475	0.044305	-2.072184
H	-1.806300	1.449958	-1.075845
H	-3.895622	-1.381131	0.682478
H	-3.580747	-0.946847	-1.662432
H	1.739558	-3.348720	1.265725
H	2.224565	-1.690226	1.360638
H	-0.232991	2.374120	0.135656
H	0.888549	1.653875	-0.982169
H	1.882298	-1.786334	-1.326646
H	2.033804	-3.491283	-1.069298
H	1.908591	2.763219	1.656619
H	1.498699	3.847348	0.358034
H	4.170231	-2.455624	-1.690721
H	4.280289	-3.227943	-0.128650
H	3.802232	3.540867	0.258624
H	3.137845	2.754199	-1.145081
H	5.443546	-1.056433	-0.148046
H	4.188589	-1.114885	1.049303
H	3.803125	1.142408	1.346326
H	5.080488	1.634526	0.272796
H	4.139852	0.392147	-1.593221
H	2.673452	0.074093	-0.720115
H	-4.356562	-0.463321	2.935669
H	-4.500795	1.168723	2.275717
H	-5.679295	-0.070662	1.839579
H	-3.487532	0.729239	-3.483553
H	-5.064172	0.776463	-2.697383
H	-3.869768	2.028219	-2.349466

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	1.410045
O1	C8	1.409540
N2	C3	1.457286
N2	C6	1.442313
N2	C7	1.443734
C3	C5	1.536879
C3	C4	1.537737
C3	H21	1.095708
C4	H23	1.094722
C4	H22	1.093079
C4	C10	1.529821
C5	H24	1.090199
C5	C11	1.530098
C5	H25	1.094890
C6	H27	1.092529
C6	C8	1.523984
C6	H26	1.105413
C7	H28	1.093417
C7	H29	1.103465
C7	C9	1.523540
C8	H30	1.102242
C8	C19	1.514444
C9	C20	1.514505
C9	H31	1.102233
C10	H33	1.091329
C10	H32	1.093404
C10	C12	1.532011
C11	H35	1.095825
C11	C13	1.533536
C11	H34	1.092627
C12	H36	1.091791
C12	H37	1.093342
C12	C14	1.530855
C13	H38	1.095790
C13	H39	1.093282
C13	C15	1.534036
C14	H40	1.094042
C14	C16	1.530732
C14	H41	1.094075
C15	H42	1.093360
C15	H43	1.095723
C15	C17	1.532527
C16	C18	1.527474
C16	H44	1.093824
C16	H45	1.094261
C17	C18	1.526978
C17	H47	1.093916
C17	H46	1.095893
C18	H48	1.094784
C18	H49	1.089870
C19	H51	1.090663
C19	H52	1.089563
C19	H50	1.090448
C20	H53	1.090456
C20	H55	1.090735
C20	H54	1.089585

Total SCF energy

	Value	Units
Total Energy	-837.05698900	Eh
Nuclear Repulsion	1754.43742771	Eh
Electronic Energy	-2591.49441670	Eh
One Electron Energy	-4618.84759003	Eh
Two Electron Energy	2027.35317333	Eh
Potential Energy	-1669.88597948	Eh
Kinetic Energy	832.82899049	Eh
Virial Ratio	2.00507667
Dispersion correction	-0.029720764	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.56304	-11.01726	0.54578
y	1.23105	-1.36369	-0.13264
z	0.63545	-0.60827	0.02719
μ [Debye]			1.42933

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.056989	Eh
Final Single Point Energy	-837.08670976
Nuclear Repulsion	1754.43742771	Eh
Dispersion correction	-0.029720764	Eh

Report data

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