dodemorph_cis_CONF161_gas

Title:	dodemorph_cis_CONF161_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438139
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_CONF161_gas
O	-4.339834	-0.150695	0.502980
N	-1.582220	0.051893	-0.173886
C	-0.347949	-0.113988	-0.948113
C	0.614036	-1.144676	-0.335984
C	0.348775	1.247890	-1.109356
C	-2.619872	0.708244	-0.949126
C	-2.144096	-1.160515	0.390282
C	-3.836869	1.021135	-0.092378
C	-3.359773	-0.831535	1.248559
C	1.161828	-0.821593	1.052397
C	1.438151	1.284252	-2.186317
C	2.120961	-1.881813	1.602411
C	2.550039	2.306067	-1.928159
C	3.448530	-2.079752	0.861179
C	3.321074	2.104025	-0.621314
C	4.584532	-1.111215	1.210149
C	3.941157	0.718044	-0.464684
C	4.331360	0.376868	0.970159
C	-4.952377	1.646455	-0.903964
C	-3.996644	-2.079481	1.823101
H	-0.595722	-0.496172	-1.957534
H	1.444351	-1.257076	-1.036812
H	0.140755	-2.130717	-0.324097
H	0.747216	1.537360	-0.136547
H	-0.380836	2.022970	-1.347409
H	-2.934626	0.086368	-1.808531
H	-2.248717	1.646893	-1.361334
H	-1.417207	-1.652746	1.036312
H	-2.436389	-1.891593	-0.386569
H	-3.517375	1.725997	0.692528
H	-3.010900	-0.187700	2.072827
H	0.333477	-0.707726	1.756406
H	1.654196	0.150090	1.039131
H	0.978302	1.507675	-3.152785
H	1.887498	0.297183	-2.316380
H	1.590279	-2.839485	1.617720
H	2.334847	-1.651695	2.651282
H	2.123667	3.313988	-1.929547
H	3.248843	2.276750	-2.769603
H	3.279226	-2.090261	-0.218933
H	3.813747	-3.084219	1.091566
H	2.651549	2.290071	0.224319
H	4.097250	2.870624	-0.543273
H	5.470294	-1.417050	0.644148
H	4.845807	-1.250329	2.263893
H	4.810502	0.618078	-1.122755
H	3.228537	-0.028500	-0.814964
H	3.548547	0.723524	1.651233
H	5.227184	0.936537	1.255162
H	-4.623729	2.586615	-1.347182
H	-5.272598	0.984467	-1.709565
H	-5.817873	1.857040	-0.276538
H	-4.322838	-2.755221	1.031387
H	-3.288476	-2.614835	2.456071
H	-4.864634	-1.827585	2.431505

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	C8	1.407342
O1	C9	1.407107
N2	C6	1.452073
N2	C3	1.466414
N2	C7	1.450491
C3	C5	1.538225
C3	H21	1.107424
C3	C4	1.537021
C4	H23	1.093807
C4	C10	1.527109
C4	H22	1.092345
C5	H24	1.090369
C5	H25	1.090757
C5	C11	1.532288
C6	C8	1.520855
C6	H27	1.090291
C6	H26	1.106516
C7	H28	1.089960
C7	H29	1.106078
C7	C9	1.524053
C8	H30	1.102263
C8	C19	1.514614
C9	C20	1.514289
C9	H31	1.102567
C10	C12	1.531835
C10	H33	1.089390
C10	H32	1.093051
C11	H35	1.092307
C11	C13	1.532007
C11	H34	1.093361
C12	H37	1.094912
C12	H36	1.094986
C12	C14	1.533312
C13	C15	1.530738
C13	H39	1.094173
C13	H38	1.094395
C14	H40	1.093351
C14	H41	1.093351
C14	C16	1.533083
C15	H43	1.093716
C15	H42	1.094519
C15	C17	1.526427
C16	H45	1.094529
C16	H44	1.094745
C16	C18	1.528425
C17	C18	1.525593
C17	H46	1.094902
C17	H47	1.089886
C18	H49	1.094055
C18	H48	1.093997
C19	H52	1.089538
C19	H51	1.090762
C19	H50	1.090116
C20	H54	1.090301
C20	H55	1.089502
C20	H53	1.090797

Total SCF energy

	Value	Units
Total Energy	-837.05809481	Eh
Nuclear Repulsion	1749.90583755	Eh
Electronic Energy	-2586.96393236	Eh
One Electron Energy	-4609.67182450	Eh
Two Electron Energy	2022.70789214	Eh
Potential Energy	-1669.87526836	Eh
Kinetic Energy	832.81717355	Eh
Virial Ratio	2.00509226
Dispersion correction	-0.029457462	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.80183	-11.28339	0.51844
y	-0.43931	0.45599	0.01668
z	-0.64327	0.51955	-0.12372
μ [Debye]			1.35544

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.05809481	Eh
Final Single Point Energy	-837.08755227
Nuclear Repulsion	1749.90583755	Eh
Dispersion correction	-0.029457462	Eh

Report data

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