dodemorph_cis_CONF8_water

Title:	dodemorph_cis_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438053
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_CONF8_water
O	-4.251518	-0.404117	0.475397
N	-1.696099	0.391619	-0.400112
C	-0.265289	0.472257	-0.677660
C	0.655025	-0.537297	0.027116
C	0.278309	1.879961	-0.376303
C	-2.383849	-0.725753	-1.012525
C	-2.065352	0.490512	0.995954
C	-3.887336	-0.535427	-0.889356
C	-3.572435	0.656904	1.127718
C	0.698170	-1.972786	-0.481072
C	1.516694	2.232926	-1.218829
C	1.885839	-2.768346	0.074070
C	2.661159	2.877480	-0.433756
C	3.254738	-2.122996	-0.194983
C	3.427542	1.908406	0.469523
C	3.792883	-1.267482	0.958566
C	4.297805	0.918093	-0.304578
C	4.843395	-0.240050	0.533782
C	-4.659405	-1.700996	-1.468089
C	-4.015227	0.670373	2.574515
H	-0.173168	0.312844	-1.759161
H	0.457616	-0.525780	1.104437
H	1.659675	-0.131772	-0.080286
H	0.522589	1.949557	0.689087
H	-0.503286	2.621202	-0.552040
H	-2.121906	-1.696897	-0.563204
H	-2.116225	-0.777068	-2.070735
H	-1.585202	1.360226	1.447568
H	-1.755420	-0.390738	1.582841
H	-4.162471	0.384057	-1.427707
H	-3.851475	1.609392	0.653303
H	0.764070	-1.963067	-1.574650
H	-0.224207	-2.504538	-0.237585
H	1.215137	2.905481	-2.025034
H	1.892329	1.338142	-1.724161
H	1.857427	-3.767419	-0.367507
H	1.755835	-2.917847	1.151395
H	2.261225	3.698521	0.169192
H	3.365347	3.337004	-1.134781
H	3.185955	-1.525505	-1.110171
H	3.992704	-2.898863	-0.414785
H	2.719334	1.376426	1.112203
H	4.067394	2.479002	1.149305
H	4.226970	-1.932366	1.710849
H	2.971851	-0.759409	1.469534
H	5.136638	1.467611	-0.742162
H	3.740571	0.515054	-1.154973
H	5.333316	0.165068	1.424854
H	5.628903	-0.751092	-0.032029
H	-4.425659	-1.817963	-2.526145
H	-4.409097	-2.635548	-0.962444
H	-5.735452	-1.544384	-1.383245
H	-3.761308	-0.265644	3.075641
H	-3.524038	1.481815	3.111417
H	-5.091675	0.822048	2.659764

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	1.418598
O1	C9	1.418606
N2	C3	1.459710
N2	C7	1.447456
N2	C6	1.447954
C3	C4	1.537168
C3	H21	1.097061
C3	C5	1.538813
C4	H23	1.088718
C4	C10	1.523399
C4	H22	1.095319
C5	H24	1.095250
C5	H25	1.091427
C5	C11	1.538841
C6	C8	1.520483
C6	H27	1.092732
C6	H26	1.101646
C7	H28	1.091284
C7	C9	1.521955
C7	H29	1.103221
C8	C19	1.513134
C8	H30	1.100442
C9	C20	1.513099
C9	H31	1.100076
C10	H32	1.095605
C10	C12	1.533511
C10	H33	1.092165
C11	C13	1.530225
C11	H34	1.092352
C11	H35	1.094121
C12	H37	1.095391
C12	H36	1.092678
C12	C14	1.537124
C13	C15	1.530477
C13	H38	1.094350
C13	H39	1.094751
C14	H40	1.095124
C14	H41	1.093104
C14	C16	1.533682
C15	H43	1.094118
C15	H42	1.094349
C15	C17	1.528826
C16	C18	1.529586
C16	H44	1.093815
C16	H45	1.092392
C17	H46	1.094116
C17	H47	1.093674
C17	C18	1.530298
C18	H49	1.094682
C18	H48	1.094602
C19	H51	1.091659
C19	H52	1.090689
C19	H50	1.089863
C20	H54	1.089940
C20	H55	1.090419
C20	H53	1.091664

Solvation input


CPCM Dielectric	-0.01482339Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-837.06362856	Eh
Nuclear Repulsion	1746.43542813	Eh
Electronic Energy	-2583.49905669	Eh
One Electron Energy	-4602.97839719	Eh
Two Electron Energy	2019.47934050	Eh
Potential Energy	-1669.87913856	Eh
Kinetic Energy	832.81551000	Eh
Virial Ratio	2.00510091
Dispersion correction	-0.029328366	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.50455	-11.64049	0.86406
y	-1.02610	1.18773	0.16163
z	0.73464	-0.95216	-0.21752
μ [Debye]			2.30175

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.06362856	Eh
Final Single Point Energy	-837.09295693
CPCM Dielectric	-0.01482339	Eh
Nuclear Repulsion	1746.43542813	Eh
Dispersion correction	-0.029328366	Eh

Report data

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