dodemorph_cis_CONF62_gas

Title:	dodemorph_cis_CONF62_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438120
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_CONF62_gas
O	-4.446483	-0.073822	0.518437
N	-1.842547	0.004733	-0.539100
C	-0.454151	0.351128	-0.821038
C	0.403375	-0.897180	-1.135115
C	0.197333	1.283673	0.212762
C	-2.108076	-0.616175	0.739935
C	-2.779580	1.078725	-0.782655
C	-3.543859	-1.123152	0.781350
C	-4.206383	0.550737	-0.721063
C	1.147449	-1.592816	0.008353
C	1.585869	1.756462	-0.216614
C	2.247056	-2.537227	-0.488025
C	2.480059	2.197991	0.937874
C	3.511449	-1.893875	-1.078145
C	3.963015	2.295266	0.570393
C	4.611534	-1.518855	-0.076861
C	4.547249	1.037248	-0.078741
C	4.389327	-0.244640	0.739435
C	-3.900446	-1.714189	2.129270
C	-5.231798	1.651324	-0.893630
H	-0.501004	0.907235	-1.765089
H	1.139424	-0.603538	-1.888079
H	-0.246032	-1.617969	-1.638592
H	0.272362	0.771151	1.176560
H	-0.451219	2.146324	0.390937
H	-1.951249	0.067723	1.592850
H	-1.438959	-1.465696	0.882361
H	-2.598471	1.488750	-1.780324
H	-2.680524	1.914151	-0.065994
H	-3.643520	-1.898188	0.003808
H	-4.320609	-0.186244	-1.532728
H	0.447809	-2.176614	0.610708
H	1.577045	-0.861556	0.693484
H	1.497270	2.562070	-0.952386
H	2.082110	0.941563	-0.744095
H	1.805955	-3.194143	-1.244367
H	2.544919	-3.198564	0.331566
H	2.360809	1.492348	1.765906
H	2.141710	3.160689	1.331083
H	3.247947	-1.027535	-1.693661
H	3.946726	-2.609237	-1.780523
H	4.530548	2.536336	1.474345
H	4.115403	3.137857	-0.110661
H	5.555237	-1.416647	-0.622478
H	4.757610	-2.362821	0.604429
H	5.611541	1.202825	-0.270130
H	4.102511	0.903304	-1.068597
H	3.405924	-0.284301	1.210245
H	5.102473	-0.222347	1.568759
H	-3.249021	-2.557047	2.361937
H	-3.795297	-0.974156	2.923806
H	-4.928934	-2.073918	2.136678
H	-5.108059	2.140715	-1.860130
H	-6.244034	1.250490	-0.848943
H	-5.132616	2.408039	-0.114255

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	1.408881
O1	C9	1.408575
N2	C6	1.446362
N2	C7	1.445963
N2	C3	1.458466
C3	H21	1.096669
C3	C5	1.537145
C3	C4	1.546696
C4	H23	1.093049
C4	H22	1.093137
C4	C10	1.531364
C5	H25	1.093861
C5	H24	1.094173
C5	C11	1.528373
C6	H26	1.104434
C6	C8	1.523225
C6	H27	1.090728
C7	H29	1.105148
C7	C9	1.522607
C7	H28	1.093739
C8	C19	1.514387
C8	H30	1.102354
C9	C20	1.514116
C9	H31	1.102265
C10	H32	1.092313
C10	C12	1.532135
C10	H33	1.090274
C11	H34	1.094630
C11	H35	1.090207
C11	C13	1.525571
C12	H37	1.094449
C12	C14	1.536500
C12	H36	1.094606
C13	C15	1.530903
C13	H39	1.093563
C13	H38	1.094436
C14	H41	1.092952
C14	H40	1.094915
C14	C16	1.534078
C15	C17	1.531442
C15	H42	1.094229
C15	H43	1.094082
C16	C18	1.529490
C16	H45	1.094428
C16	H44	1.094861
C17	C18	1.528917
C17	H47	1.093411
C17	H46	1.093967
C18	H49	1.094008
C18	H48	1.091016
C19	H51	1.090868
C19	H52	1.089609
C19	H50	1.090366
C20	H53	1.090384
C20	H54	1.089627
C20	H55	1.090816

Total SCF energy

	Value	Units
Total Energy	-837.05610127	Eh
Nuclear Repulsion	1735.94063435	Eh
Electronic Energy	-2572.99673561	Eh
One Electron Energy	-4581.82354473	Eh
Two Electron Energy	2008.82680911	Eh
Potential Energy	-1669.88075598	Eh
Kinetic Energy	832.82465471	Eh
Virial Ratio	2.00508084
Dispersion correction	-0.029309523	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.07450	-12.52042	0.55407
y	0.28572	-0.25011	0.03561
z	1.04467	-1.21583	-0.17116
μ [Debye]			1.47679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.05610127	Eh
Final Single Point Energy	-837.08541079
Nuclear Repulsion	1735.94063435	Eh
Dispersion correction	-0.029309523	Eh

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