dodemorph_trans_CONF3_water

Title:	dodemorph_trans_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438031
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_CONF3_water
O	4.090189	-0.260426	0.885993
N	1.450383	0.021476	-0.079022
C	0.093699	-0.301429	-0.525035
C	-0.150463	-1.793031	-0.820456
C	-0.320136	0.576191	-1.709709
C	2.508387	-0.494491	-0.927534
C	1.709829	-0.377699	1.290107
C	3.855346	0.049722	-0.480013
C	3.055476	0.156916	1.765325
C	-1.626818	-2.182428	-0.732144
C	-0.543331	2.053850	-1.383584
C	-2.171816	-2.213659	0.697327
C	-1.649440	2.327666	-0.364436
C	-3.693916	-2.100406	0.792784
C	-3.055370	1.969001	-0.847770
C	-4.270283	-0.784412	0.269493
C	-4.059389	1.760674	0.287421
C	-3.841300	0.455195	1.053583
C	4.993392	-0.542465	-1.282918
C	3.062695	1.661920	1.991359
H	-0.547674	-0.034060	0.319917
H	0.418670	-2.411909	-0.118958
H	0.230941	-2.035730	-1.817173
H	-1.234359	0.165127	-2.144399
H	0.428328	0.495963	-2.503985
H	2.343111	-0.191456	-1.963457
H	2.555344	-1.597066	-0.916594
H	1.704351	-1.473755	1.413827
H	0.925058	0.016115	1.940872
H	3.851030	1.139109	-0.622374
H	3.281279	-0.325541	2.720491
H	-1.770755	-3.166351	-1.187258
H	-2.211164	-1.492839	-1.346694
H	-0.777233	2.581141	-2.314111
H	0.388417	2.494066	-1.021823
H	-1.713999	-1.418284	1.291405
H	-1.855180	-3.145193	1.175000
H	-1.629573	3.388365	-0.098217
H	-1.422741	1.796608	0.564348
H	-3.993808	-2.234090	1.836953
H	-4.149910	-2.928459	0.240937
H	-3.024228	1.066906	-1.464968
H	-3.412185	2.761677	-1.511322
H	-5.362422	-0.846265	0.281498
H	-4.001577	-0.669748	-0.783863
H	-5.076977	1.774518	-0.115633
H	-3.999222	2.607159	0.978753
H	-4.390858	0.484987	1.998745
H	-2.786437	0.381883	1.332228
H	5.955329	-0.139953	-0.963630
H	5.026707	-1.628991	-1.184972
H	4.872272	-0.303725	-2.339600
H	2.345333	1.920031	2.771460
H	4.044960	1.998458	2.325696
H	2.796429	2.230315	1.101198

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	1.420574
O1	C8	1.420322
N2	C7	1.449540
N2	C3	1.464168
N2	C6	1.451057
C3	C4	1.540054
C3	C5	1.531316
C3	H21	1.093979
C4	H22	1.094999
C4	H23	1.094448
C4	C10	1.529396
C5	C11	1.529591
C5	H25	1.094308
C5	H24	1.092581
C6	H26	1.091917
C6	H27	1.103629
C6	C8	1.520112
C7	H28	1.103030
C7	C9	1.523946
C7	H29	1.092909
C8	H30	1.098658
C8	C19	1.513437
C9	C20	1.521900
C9	H31	1.093661
C10	H33	1.093007
C10	H32	1.093595
C10	C12	1.530159
C11	H35	1.092161
C11	H34	1.094818
C11	C13	1.528763
C12	H37	1.093703
C12	C14	1.529290
C12	H36	1.093228
C13	H38	1.093778
C13	C15	1.529343
C13	H39	1.093643
C14	H40	1.094575
C14	C16	1.529010
C14	H41	1.094595
C15	H42	1.093471
C15	H43	1.093597
C15	C17	1.529743
C16	H44	1.093955
C16	H45	1.093119
C16	C18	1.528218
C17	C18	1.529327
C17	H47	1.094576
C17	H46	1.094591
C18	H49	1.093505
C18	H48	1.093724
C19	H52	1.090066
C19	H51	1.091440
C19	H50	1.090543
C20	H54	1.090818
C20	H53	1.090774
C20	H55	1.089200

Solvation input


CPCM Dielectric	-0.01531426Eh
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	-837.06578281	Eh
Nuclear Repulsion	1775.54774138	Eh
Electronic Energy	-2612.61352419	Eh
One Electron Energy	-4661.24796785	Eh
Two Electron Energy	2048.63444366	Eh
Potential Energy	-1669.88418633	Eh
Kinetic Energy	832.81840352	Eh
Virial Ratio	2.00510001
Dispersion correction	-0.030771835	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.38865	10.55769	-0.83095
y	1.17054	-1.23234	-0.06180
z	-1.95837	1.68450	-0.27387
μ [Debye]			2.22941

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.06578281	Eh
Final Single Point Energy	-837.09655464
CPCM Dielectric	-0.01531426	Eh
Nuclear Repulsion	1775.54774138	Eh
Dispersion correction	-0.030771835	Eh

Report data

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