dodemorph_trans_CONF7_gas

Title:	dodemorph_trans_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438045
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_trans_CONF7_gas
O	3.697928	-0.012891	1.088559
N	1.163676	-0.123601	-0.100993
C	-0.117889	-0.520970	-0.668088
C	-0.243543	-2.033481	-0.940035
C	-0.443604	0.322705	-1.902833
C	2.341794	-0.499615	-0.850384
C	1.337401	-0.452775	1.294333
C	3.560891	0.225615	-0.295354
C	2.548495	0.289374	1.851723
C	-1.661111	-2.576881	-1.161965
C	-0.386146	1.834420	-1.669579
C	-2.463383	-2.926448	0.096623
C	-1.260655	2.349122	-0.525393
C	-2.714105	-1.793599	1.090956
C	-2.768797	2.186294	-0.754283
C	-3.435547	-0.588335	0.491188
C	-3.597062	1.973262	0.515922
C	-3.261336	0.698838	1.293600
C	4.841992	-0.232478	-0.960859
C	2.297672	1.787592	1.974204
H	-0.852121	-0.254958	0.093531
H	0.211003	-2.586233	-0.110025
H	0.360494	-2.276786	-1.819941
H	-1.436087	0.039123	-2.263605
H	0.233407	0.064956	-2.723981
H	2.219886	-0.222199	-1.900189
H	2.533093	-1.587281	-0.822218
H	1.473687	-1.535084	1.464778
H	0.444085	-0.152459	1.850195
H	3.425806	1.300968	-0.486372
H	2.761665	-0.106124	2.849369
H	-1.580821	-3.496130	-1.747978
H	-2.232295	-1.894675	-1.797009
H	-0.669592	2.339339	-2.598562
H	0.648223	2.121198	-1.469093
H	-1.948714	-3.738067	0.620305
H	-3.424505	-3.342464	-0.221864
H	-1.037594	3.406983	-0.363618
H	-0.950240	1.855295	0.398291
H	-1.757492	-1.473874	1.515999
H	-3.284455	-2.185122	1.938112
H	-2.957309	1.360247	-1.444174
H	-3.148112	3.070846	-1.272595
H	-4.500007	-0.812941	0.370704
H	-3.062316	-0.427034	-0.520724
H	-4.657117	1.959825	0.244140
H	-3.469712	2.833879	1.179695
H	-3.873577	0.657991	2.198915
H	-2.228226	0.758171	1.652163
H	5.703253	0.294005	-0.550676
H	4.998784	-1.302166	-0.816262
H	4.808039	-0.034925	-2.032630
H	1.534671	1.976943	2.731095
H	3.205121	2.307531	2.282065
H	1.944098	2.224273	1.040797

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	1.410985
O1	C9	1.412437
N2	C7	1.444116
N2	C3	1.456677
N2	C6	1.446007
C3	C5	1.530514
C3	C4	1.541893
C3	H21	1.090836
C4	H23	1.094666
C4	H22	1.095930
C4	C10	1.534287
C5	C11	1.530683
C5	H25	1.095017
C5	H24	1.093434
C6	H27	1.104720
C6	H26	1.092663
C6	C8	1.523225
C7	H28	1.104092
C7	H29	1.094160
C7	C9	1.525850
C8	H30	1.100509
C8	C19	1.514584
C9	H31	1.094147
C9	C20	1.523998
C10	C12	1.532932
C10	H32	1.093104
C10	H33	1.093132
C11	H35	1.091950
C11	C13	1.529329
C11	H34	1.094666
C12	C14	1.528040
C12	H36	1.094464
C12	H37	1.094650
C13	H38	1.093159
C13	C15	1.534078
C13	H39	1.092435
C14	H40	1.094529
C14	H41	1.093738
C14	C16	1.527371
C15	H43	1.093142
C15	H42	1.092630
C15	C17	1.531283
C16	H44	1.094550
C16	H45	1.090544
C16	C18	1.526771
C17	H46	1.094423
C17	C18	1.530246
C17	H47	1.094292
C18	H49	1.095173
C18	H48	1.093665
C19	H51	1.090745
C19	H50	1.089589
C19	H52	1.090355
C20	H53	1.091287
C20	H55	1.089474
C20	H54	1.090220

Total SCF energy

	Value	Units
Total Energy	-837.05716686	Eh
Nuclear Repulsion	1816.09433965	Eh
Electronic Energy	-2653.15150651	Eh
One Electron Energy	-4742.16456286	Eh
Two Electron Energy	2089.01305635	Eh
Potential Energy	-1669.88518964	Eh
Kinetic Energy	832.82802278	Eh
Virial Ratio	2.00507805
Dispersion correction	-0.032810303	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.81037	9.28439	-0.52598
y	1.10340	-1.16509	-0.06169
z	-2.35870	2.13959	-0.21910
μ [Debye]			1.45675

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.05716686	Eh
Final Single Point Energy	-837.08997717
Nuclear Repulsion	1816.09433965	Eh
Dispersion correction	-0.032810303	Eh

Report data

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