dodemorph_trans_CONF89_water

Title:	dodemorph_trans_CONF89_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438026
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_CONF89_water
O	4.478045	-0.300104	0.212892
N	1.645337	0.126243	0.178220
C	0.383055	0.782165	0.541172
C	-0.519142	-0.116735	1.399689
C	-0.395165	1.249809	-0.699571
C	2.323761	-0.457012	1.326825
C	2.583832	1.055477	-0.431962
C	3.603001	-1.169845	0.913100
C	3.855568	0.354673	-0.882902
C	-0.862296	-1.488387	0.814451
C	-1.419904	2.341476	-0.397215
C	-2.141625	-2.094732	1.394786
C	-2.388930	2.615043	-1.548995
C	-3.424676	-1.339229	1.048004
C	-3.320547	1.450228	-1.886576
C	-3.787431	-1.364621	-0.435979
C	-4.331354	1.115539	-0.786210
C	-4.839529	-0.326833	-0.830730
C	4.352330	-1.706703	2.113514
C	3.637187	-0.576421	-2.067171
H	0.606398	1.677638	1.152870
H	-1.436691	0.449129	1.573294
H	-0.090321	-0.248262	2.396482
H	-0.882890	0.383666	-1.152963
H	0.275102	1.637419	-1.468449
H	1.690832	-1.199912	1.810246
H	2.562312	0.309264	2.087391
H	2.850435	1.864376	0.271560
H	2.147644	1.537964	-1.305309
H	3.324822	-2.016298	0.270043
H	4.560388	1.131447	-1.192765
H	-0.037462	-2.182412	0.996494
H	-0.954477	-1.431308	-0.272120
H	-0.886336	3.265696	-0.156205
H	-1.991325	2.093923	0.501021
H	-2.047193	-2.152469	2.483963
H	-2.230918	-3.128684	1.046517
H	-1.815620	2.884186	-2.441870
H	-2.990623	3.495649	-1.302457
H	-3.340219	-0.306395	1.395998
H	-4.254234	-1.767174	1.618883
H	-2.718882	0.569863	-2.126480
H	-3.863533	1.684474	-2.806522
H	-4.148821	-2.364726	-0.693685
H	-2.892859	-1.212965	-1.046472
H	-5.180512	1.800100	-0.866108
H	-3.897689	1.309954	0.198256
H	-5.203962	-0.546836	-1.839390
H	-5.706867	-0.427018	-0.170401
H	3.729202	-2.415920	2.658533
H	5.258364	-2.232216	1.809116
H	4.634443	-0.907429	2.801182
H	4.572914	-1.053907	-2.361830
H	2.906705	-1.359497	-1.868489
H	3.278026	-0.003863	-2.923383

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	1.418606
O1	C9	1.420202
N2	C7	1.454844
N2	C3	1.468102
N2	C6	1.455932
C3	H21	1.107217
C3	C4	1.535914
C3	C5	1.537453
C4	C10	1.530257
C4	H23	1.093061
C4	H22	1.091896
C5	H25	1.091180
C5	H24	1.092540
C5	C11	1.527497
C6	H26	1.089126
C6	C8	1.521760
C6	H27	1.105688
C7	H28	1.104689
C7	H29	1.088939
C7	C9	1.520456
C8	H30	1.098812
C8	C19	1.513507
C9	H31	1.093693
C9	C20	1.522209
C10	H32	1.093234
C10	C12	1.530074
C10	H33	1.091967
C11	H34	1.094058
C11	H35	1.092992
C11	C13	1.529852
C12	H37	1.094679
C12	H36	1.094787
C12	C14	1.528811
C13	H38	1.094691
C13	H39	1.094661
C13	C15	1.529269
C14	H40	1.093151
C14	H41	1.094169
C14	C16	1.527888
C15	H42	1.092976
C15	H43	1.093620
C15	C17	1.531193
C16	H45	1.093600
C16	H44	1.094178
C16	C18	1.529622
C17	H46	1.093653
C17	H47	1.093177
C17	C18	1.529922
C18	H49	1.094690
C18	H48	1.094809
C19	H52	1.091473
C19	H51	1.090743
C19	H50	1.090102
C20	H53	1.091055
C20	H54	1.089168
C20	H55	1.090834

Solvation input


CPCM Dielectric	-0.01584097Eh
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	-837.06486951	Eh
Nuclear Repulsion	1755.42970190	Eh
Electronic Energy	-2592.49457141	Eh
One Electron Energy	-4621.01380720	Eh
Two Electron Energy	2028.51923579	Eh
Potential Energy	-1669.86447564	Eh
Kinetic Energy	832.79960614	Eh
Virial Ratio	2.00512160
Dispersion correction	-0.029780152	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.22547	12.39599	-0.82948
y	-0.81153	1.02535	0.21381
z	-0.85930	0.92537	0.06607
μ [Debye]			2.18375

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.06486951	Eh
Final Single Point Energy	-837.09464966
CPCM Dielectric	-0.01584097	Eh
Nuclear Repulsion	1755.4297019	Eh
Dispersion correction	-0.029780152	Eh

Report data

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