dodemorph_cis_CONF15_water

Title:	dodemorph_cis_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438076
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_CONF15_water
O	-4.308757	-0.053288	0.398364
N	-1.582673	-0.239110	-0.346186
C	-0.220757	0.199211	-0.652640
C	0.836380	-0.743737	-0.087490
C	0.119251	1.640359	-0.220867
C	-1.978387	-0.033876	1.035716
C	-2.571743	0.353942	-1.225446
C	-3.360621	-0.614937	1.291359
C	-3.948142	-0.233365	-0.961100
C	0.973951	-2.108886	-0.744173
C	1.324861	2.226989	-0.980134
C	2.202776	-2.889003	-0.263644
C	2.401148	2.848968	-0.087221
C	3.522392	-2.112338	-0.379407
C	3.223484	1.845189	0.723546
C	3.913551	-1.323113	0.877451
C	4.200834	1.033126	-0.125891
C	4.850098	-0.144172	0.605345
C	-3.832110	-0.336319	2.702147
C	-5.010249	0.417977	-1.819595
H	-0.142205	0.160361	-1.746214
H	0.701496	-0.854635	0.993839
H	1.787442	-0.228876	-0.204974
H	0.316457	1.650787	0.856518
H	-0.747147	2.290219	-0.367174
H	-1.993274	1.032155	1.316610
H	-1.270585	-0.529946	1.702522
H	-2.297315	0.146265	-2.262564
H	-2.632746	1.451101	-1.122385
H	-3.313687	-1.702733	1.132175
H	-3.911809	-1.310159	-1.185249
H	1.054587	-1.968245	-1.827907
H	0.080031	-2.715778	-0.581745
H	0.969979	2.989605	-1.677276
H	1.782895	1.459560	-1.612255
H	2.268008	-3.808291	-0.851149
H	2.057217	-3.210346	0.773372
H	1.924660	3.561014	0.593519
H	3.082538	3.439884	-0.707927
H	3.458321	-1.443021	-1.243733
H	4.336061	-2.804053	-0.612307
H	2.549286	1.182299	1.274407
H	3.792270	2.383703	1.487667
H	4.397202	-2.007491	1.580362
H	3.023024	-0.965141	1.398435
H	4.986023	1.707067	-0.481874
H	3.701965	0.669259	-1.029053
H	5.263347	0.213079	1.554085
H	5.705953	-0.499041	0.022222
H	-3.892058	0.736315	2.895448
H	-4.814822	-0.771777	2.886205
H	-3.139190	-0.768517	3.423950
H	-5.070345	1.491541	-1.632219
H	-4.778845	0.274390	-2.874930
H	-5.992623	-0.017809	-1.634976

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	1.417961
O1	C8	1.418398
N2	C6	1.452021
N2	C3	1.463166
N2	C7	1.450196
C3	C4	1.525151
C3	C5	1.542382
C3	H21	1.097080
C4	H23	1.087843
C4	C10	1.521115
C4	H22	1.095338
C5	H24	1.095334
C5	H25	1.092872
C5	C11	1.540817
C6	H27	1.091650
C6	C8	1.521038
C6	H26	1.102518
C7	H29	1.103676
C7	H28	1.092728
C7	C9	1.519632
C8	H30	1.100383
C8	C19	1.513358
C9	H31	1.100476
C9	C20	1.513054
C10	C12	1.532808
C10	H32	1.095793
C10	H33	1.092609
C11	H34	1.092489
C11	H35	1.094678
C11	C13	1.530538
C12	H37	1.095377
C12	H36	1.092935
C12	C14	1.535577
C13	C15	1.530082
C13	H38	1.094284
C13	H39	1.094874
C14	H40	1.095057
C14	H41	1.093055
C14	C16	1.534788
C15	C17	1.528464
C15	H43	1.094256
C15	H42	1.094264
C16	C18	1.530054
C16	H44	1.093789
C16	H45	1.092065
C17	C18	1.530451
C17	H46	1.094277
C17	H47	1.094062
C18	H48	1.094765
C18	H49	1.094738
C19	H51	1.090515
C19	H52	1.089923
C19	H50	1.091560
C20	H55	1.090437
C20	H53	1.091449
C20	H54	1.089907

Solvation input


CPCM Dielectric	-0.01530134Eh
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	-837.06622042	Eh
Nuclear Repulsion	1745.35409438	Eh
Electronic Energy	-2582.42031479	Eh
One Electron Energy	-4600.87381138	Eh
Two Electron Energy	2018.45349658	Eh
Potential Energy	-1669.87711493	Eh
Kinetic Energy	832.81089452	Eh
Virial Ratio	2.00510959
Dispersion correction	-0.029001065	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.10851	-11.28749	0.82102
y	1.46337	-1.32744	0.13593
z	0.45670	-0.64064	-0.18393
μ [Debye]			2.16633

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.06622042	Eh
Final Single Point Energy	-837.09522148
CPCM Dielectric	-0.01530134	Eh
Nuclear Repulsion	1745.35409438	Eh
Dispersion correction	-0.029001065	Eh

Report data

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