dodemorph_cis_CONF35_gas

Title:	dodemorph_cis_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438130
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_CONF35_gas
O	-4.522611	0.246120	0.468277
N	-1.921990	-0.186753	-0.508084
C	-0.475503	-0.133408	-0.709930
C	0.013334	-1.541979	-1.085661
C	0.287067	0.560841	0.439388
C	-2.357666	-0.776975	0.739228
C	-2.605140	1.065100	-0.739479
C	-3.867522	-0.975495	0.721820
C	-4.112142	0.843131	-0.740290
C	1.472474	-1.693786	-1.542422
C	1.555418	1.262006	-0.026135
C	2.418811	-2.141664	-0.427189
C	2.363543	1.979130	1.052627
C	3.909013	-2.047808	-0.764206
C	3.785540	2.308150	0.569031
C	4.512596	-0.645455	-0.637497
C	4.863508	1.318287	1.025349
C	4.564322	-0.163357	0.811302
C	-4.384933	-1.511235	2.040384
C	-4.881289	2.136830	-0.904127
H	-0.334889	0.485766	-1.605183
H	-0.653133	-1.877748	-1.882255
H	-0.156932	-2.229038	-0.249740
H	0.528672	-0.160949	1.227100
H	-0.368475	1.302655	0.908444
H	-2.094841	-0.162038	1.618219
H	-1.881170	-1.750120	0.875176
H	-2.305610	1.458732	-1.714812
H	-2.361525	1.839111	0.011520
H	-4.099665	-1.692177	-0.082774
H	-4.344785	0.168996	-1.580612
H	1.824284	-0.770899	-2.011909
H	1.514691	-2.444999	-2.335883
H	1.296974	1.987591	-0.805471
H	2.201318	0.538975	-0.514527
H	2.173481	-3.179019	-0.181212
H	2.207638	-1.581773	0.487599
H	2.408945	1.368278	1.960581
H	1.841765	2.894219	1.344305
H	4.071434	-2.426066	-1.778232
H	4.466077	-2.720122	-0.104259
H	4.082387	3.299198	0.919999
H	3.781868	2.380331	-0.523323
H	3.959849	0.057960	-1.266492
H	5.527667	-0.655328	-1.045015
H	5.029667	1.470046	2.096265
H	5.809232	1.577426	0.538969
H	3.626813	-0.402885	1.320399
H	5.325377	-0.748836	1.336368
H	-3.933434	-2.477962	2.264975
H	-4.153301	-0.829266	2.859632
H	-5.465798	-1.645400	2.008220
H	-4.625898	2.616235	-1.849445
H	-5.955298	1.953687	-0.901306
H	-4.654389	2.834456	-0.097038

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	1.409092
O1	C8	1.409173
N2	C3	1.461476
N2	C6	1.447053
N2	C7	1.444775
C3	C5	1.544159
C3	H21	1.097555
C3	C4	1.537598
C4	H22	1.091550
C4	H23	1.095356
C4	C10	1.536478
C5	H24	1.095374
C5	H25	1.095462
C5	C11	1.522189
C6	H26	1.104468
C6	H27	1.092035
C6	C8	1.522951
C7	C9	1.523262
C7	H29	1.105640
C7	H28	1.093590
C8	H30	1.102223
C8	C19	1.514379
C9	H31	1.102144
C9	C20	1.513964
C10	H32	1.093576
C10	H33	1.093473
C10	C12	1.529671
C11	H34	1.095733
C11	H35	1.085582
C11	C13	1.526781
C12	H37	1.093119
C12	H36	1.093982
C12	C14	1.530716
C13	C15	1.537594
C13	H39	1.093031
C13	H38	1.095254
C14	C16	1.531980
C14	H40	1.094399
C14	H41	1.094466
C15	H42	1.092462
C15	C17	1.532994
C15	H43	1.094742
C16	C18	1.527780
C16	H45	1.093864
C16	H44	1.093598
C17	C18	1.526629
C17	H46	1.094304
C17	H47	1.094583
C18	H48	1.093378
C18	H49	1.094388
C19	H50	1.090346
C19	H51	1.090826
C19	H52	1.089635
C20	H53	1.090266
C20	H54	1.089516
C20	H55	1.090669

Total SCF energy

	Value	Units
Total Energy	-837.05704868	Eh
Nuclear Repulsion	1725.49813210	Eh
Electronic Energy	-2562.55518078	Eh
One Electron Energy	-4560.93918550	Eh
Two Electron Energy	1998.38400472	Eh
Potential Energy	-1669.88080680	Eh
Kinetic Energy	832.82375812	Eh
Virial Ratio	2.00508306
Dispersion correction	-0.028762900	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.33518	-12.78720	0.54798
y	0.46246	-0.52839	-0.06594
z	1.23385	-1.39094	-0.15709
μ [Debye]			1.45863

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.05704868	Eh
Final Single Point Energy	-837.08581158
Nuclear Repulsion	1725.4981321	Eh
Dispersion correction	-0.028762900	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License