dodemorph_cis_CONF9_gas

Title:	dodemorph_cis_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438118
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_CONF9_gas
O	-4.355697	-0.118619	0.611334
N	-1.765140	0.233827	-0.420393
C	-0.369856	0.019209	-0.789836
C	0.254056	-1.261271	-0.189501
C	0.446384	1.278186	-0.457572
C	-2.691541	-0.686846	-1.037077
C	-2.022846	0.339563	0.999598
C	-4.123828	-0.239227	-0.773779
C	-3.462533	0.777343	1.232342
C	1.258963	-1.980298	-1.102512
C	1.706984	1.479983	-1.296455
C	2.387390	-2.732811	-0.387256
C	2.598860	2.612994	-0.786475
C	3.621144	-1.885903	-0.063268
C	3.417296	2.232900	0.448876
C	3.474003	-0.897812	1.092294
C	4.544559	1.223350	0.166459
C	4.633295	0.093674	1.194138
C	-5.138751	-1.212423	-1.334699
C	-3.810207	0.839759	2.704556
H	-0.378284	-0.086915	-1.882777
H	-0.538334	-1.974543	0.055639
H	0.711485	-1.017372	0.771158
H	0.711872	1.269149	0.604703
H	-0.204015	2.145467	-0.603167
H	-2.575556	-1.727084	-0.680541
H	-2.515935	-0.697750	-2.116715
H	-1.357793	1.085653	1.439949
H	-1.850422	-0.609182	1.539032
H	-4.255878	0.743618	-1.254787
H	-3.578703	1.779332	0.788022
H	1.709870	-1.280880	-1.810802
H	0.701377	-2.683901	-1.726614
H	1.408029	1.681141	-2.329284
H	2.298600	0.563443	-1.336428
H	2.713328	-3.554716	-1.029908
H	2.005314	-3.205925	0.523878
H	1.980167	3.488192	-0.565468
H	3.283053	2.923751	-1.581627
H	3.918695	-1.355837	-0.974658
H	4.456973	-2.553306	0.168979
H	2.743755	1.839046	1.216416
H	3.845071	3.137396	0.887377
H	3.381042	-1.462759	2.024480
H	2.544005	-0.334939	0.997937
H	5.500242	1.750920	0.125762
H	4.418850	0.788985	-0.830188
H	4.659131	0.529319	2.197388
H	5.580608	-0.441819	1.076298
H	-5.023035	-2.202376	-0.891688
H	-6.154624	-0.870673	-1.138842
H	-5.020123	-1.307360	-2.414417
H	-3.165714	1.553445	3.218597
H	-4.842388	1.158205	2.847618
H	-3.687348	-0.133700	3.181172

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	1.409305
O1	C8	1.409556
N2	C3	1.459235
N2	C7	1.447055
N2	C6	1.444353
C3	C5	1.536773
C3	H21	1.098114
C3	C4	1.545735
C4	H23	1.091601
C4	H22	1.093953
C4	C10	1.536368
C5	H25	1.093798
C5	H24	1.094986
C5	C11	1.527599
C6	H27	1.093881
C6	C8	1.523527
C6	H26	1.105742
C7	H28	1.092179
C7	C9	1.522669
C7	H29	1.104915
C8	C19	1.513873
C8	H30	1.102175
C9	H31	1.102224
C9	C20	1.513997
C10	H32	1.092784
C10	C12	1.533367
C10	H33	1.093372
C11	C13	1.529456
C11	H34	1.093880
C11	H35	1.091629
C12	H36	1.093053
C12	C14	1.531134
C12	H37	1.095438
C13	H38	1.094348
C13	H39	1.094055
C13	C15	1.529837
C14	H41	1.094521
C14	H40	1.095508
C14	C16	1.527514
C15	H43	1.092423
C15	H42	1.094484
C15	C17	1.539374
C16	C18	1.528847
C16	H44	1.093973
C16	H45	1.091158
C17	H46	1.092390
C17	H47	1.094432
C17	C18	1.529760
C18	H48	1.094059
C18	H49	1.094551
C19	H50	1.090713
C19	H51	1.089565
C19	H52	1.090356
C20	H53	1.090393
C20	H54	1.089620
C20	H55	1.090816

Total SCF energy

	Value	Units
Total Energy	-837.05652761	Eh
Nuclear Repulsion	1738.72758607	Eh
Electronic Energy	-2575.78411368	Eh
One Electron Energy	-4587.39127988	Eh
Two Electron Energy	2011.60716620	Eh
Potential Energy	-1669.88003574	Eh
Kinetic Energy	832.82350812	Eh
Virial Ratio	2.00508273
Dispersion correction	-0.029165186	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.53400	-12.01252	0.52149
y	-1.03478	1.05983	0.02506
z	0.49277	-0.66664	-0.17387
μ [Debye]			1.39870

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.05652761	Eh
Final Single Point Energy	-837.0856928
Nuclear Repulsion	1738.72758607	Eh
Dispersion correction	-0.029165186	Eh

Report data

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