dodemorph_cis_CONF1_water

Title:	dodemorph_cis_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438080
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_CONF1_water
O	-4.550797	-0.188998	0.420883
N	-1.897248	0.340353	-0.380771
C	-0.464382	0.172451	-0.632833
C	0.134311	-1.132521	-0.076071
C	0.331205	1.401129	-0.146561
C	-2.731291	-0.591228	-1.113223
C	-2.269812	0.329405	1.020698
C	-4.196795	-0.219073	-0.952734
C	-3.737465	0.693738	1.178483
C	1.610499	-1.277439	-0.412161
C	1.388687	1.887603	-1.147778
C	2.331237	-2.475348	0.189437
C	2.538583	2.674127	-0.515469
C	3.848577	-2.288595	0.113460
C	3.507147	1.838865	0.326168
C	4.387339	-1.192834	1.057608
C	4.398104	0.893531	-0.479601
C	5.200080	-0.082997	0.383544
C	-5.111556	-1.200864	-1.651169
C	-4.185065	0.616691	2.621888
H	-0.374392	0.133466	-1.725549
H	-0.423900	-1.995427	-0.452610
H	0.026846	-1.143099	1.013726
H	0.797021	1.176844	0.818265
H	-0.359041	2.225354	0.047205
H	-2.597114	-1.638061	-0.792206
H	-2.471369	-0.546021	-2.173920
H	-1.669439	1.058080	1.569444
H	-2.103875	-0.650439	1.498911
H	-4.345865	0.781465	-1.385702
H	-3.878950	1.721048	0.810934
H	2.120248	-0.384571	-0.057171
H	1.748508	-1.287185	-1.498872
H	0.893535	2.517239	-1.892297
H	1.794327	1.045428	-1.712233
H	2.037381	-3.394654	-0.325375
H	2.036861	-2.603334	1.236800
H	2.122322	3.471971	0.107915
H	3.102674	3.178037	-1.306779
H	4.120724	-2.058544	-0.922627
H	4.341760	-3.236539	0.340229
H	2.944451	1.280730	1.080611
H	4.153645	2.516274	0.892347
H	5.020923	-1.658934	1.815724
H	3.559121	-0.747039	1.617464
H	5.095535	1.496491	-1.069072
H	3.807469	0.333459	-1.210286
H	5.729115	0.486342	1.154929
H	5.979428	-0.545477	-0.230156
H	-4.982648	-2.213370	-1.264352
H	-6.158556	-0.919519	-1.532850
H	-4.894490	-1.219239	-2.719239
H	-4.046914	-0.386308	3.029728
H	-3.605388	1.309364	3.231895
H	-5.236519	0.886629	2.726265

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	1.419398
O1	C8	1.418818
N2	C3	1.464524
N2	C7	1.450186
N2	C6	1.449123
C3	H21	1.097108
C3	C5	1.542423
C3	C4	1.539925
C4	H22	1.094526
C4	H23	1.095134
C4	C10	1.520884
C5	H24	1.094613
C5	H25	1.092397
C5	C11	1.535370
C6	C8	1.520512
C6	H27	1.093015
C6	H26	1.103139
C7	H28	1.092034
C7	C9	1.520408
C7	H29	1.102868
C8	C19	1.512783
C8	H30	1.100345
C9	H31	1.100216
C9	C20	1.513175
C10	H32	1.087693
C10	H33	1.095483
C10	C12	1.521962
C11	C13	1.529933
C11	H34	1.093584
C11	H35	1.091976
C12	C14	1.530676
C12	H37	1.095448
C12	H36	1.093849
C13	C15	1.531056
C13	H38	1.094731
C13	H39	1.094667
C14	H41	1.092361
C14	C16	1.543493
C14	H40	1.095657
C15	H43	1.094258
C15	H42	1.094224
C15	C17	1.528635
C16	C18	1.531877
C16	H44	1.092437
C16	H45	1.094585
C17	C18	1.530291
C17	H46	1.094279
C17	H47	1.093815
C18	H48	1.095016
C18	H49	1.094486
C19	H52	1.090059
C19	H51	1.090579
C19	H50	1.091519
C20	H54	1.089922
C20	H55	1.090558
C20	H53	1.091525

Solvation input


CPCM Dielectric	-0.01487234Eh
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	-837.06561169	Eh
Nuclear Repulsion	1724.90821233	Eh
Electronic Energy	-2561.97382401	Eh
One Electron Energy	-4559.96290124	Eh
Two Electron Energy	1997.98907723	Eh
Potential Energy	-1669.87517591	Eh
Kinetic Energy	832.80956423	Eh
Virial Ratio	2.00511047
Dispersion correction	-0.028467885	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.45752	-12.58668	0.87084
y	-1.09817	1.16958	0.07141
z	0.76366	-0.94217	-0.17851
μ [Debye]			2.26680

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.06561169	Eh
Final Single Point Energy	-837.09407957
CPCM Dielectric	-0.01487234	Eh
Nuclear Repulsion	1724.90821233	Eh
Dispersion correction	-0.028467885	Eh

Report data

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