dodemorph_trans_CONF8_water

Title:	dodemorph_trans_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438027
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_CONF8_water
O	4.221989	-0.930343	-0.465470
N	1.792881	0.176522	0.444009
C	0.449853	0.395417	0.978886
C	-0.366972	-0.861865	1.343955
C	-0.343929	1.369001	0.099435
C	1.888855	-0.428571	-0.869516
C	2.675446	-0.525005	1.350524
C	3.317243	-0.330941	-1.383296
C	4.118324	-0.440512	0.864787
C	-0.848631	-1.768400	0.203962
C	-1.441814	2.102396	0.867334
C	-2.171127	-2.475701	0.513465
C	-2.358394	2.948187	-0.017454
C	-3.390249	-1.553341	0.543542
C	-3.296682	2.127824	-0.902470
C	-3.790415	-1.010474	-0.826084
C	-4.388688	1.388870	-0.122156
C	-4.854767	0.087394	-0.776180
C	3.480776	-1.041604	-2.709735
C	4.723572	0.947469	1.017315
H	0.621325	0.911226	1.932239
H	-1.231537	-0.508027	1.911959
H	0.202773	-1.462170	2.059083
H	-0.774225	0.846906	-0.759251
H	0.343573	2.111944	-0.315342
H	1.233751	0.088854	-1.572574
H	1.593828	-1.490289	-0.870976
H	2.404770	-1.588553	1.459960
H	2.610822	-0.078233	2.345926
H	3.564978	0.731534	-1.514458
H	4.710859	-1.133379	1.469145
H	-0.089999	-2.525989	-0.005380
H	-0.955588	-1.204694	-0.725407
H	-0.970314	2.747921	1.614138
H	-2.045103	1.388685	1.435447
H	-2.082318	-2.986650	1.477474
H	-2.338766	-3.263034	-0.228441
H	-1.744719	3.602273	-0.644967
H	-2.954157	3.612764	0.616237
H	-3.198902	-0.726778	1.234047
H	-4.240770	-2.096281	0.967153
H	-2.703023	1.420432	-1.487000
H	-3.766950	2.785629	-1.638372
H	-4.162275	-1.838655	-1.437173
H	-2.908672	-0.634633	-1.352621
H	-5.248154	2.053152	0.002856
H	-4.044712	1.172792	0.892397
H	-5.196058	0.300610	-1.794202
H	-5.730698	-0.288750	-0.238000
H	2.819627	-0.601471	-3.456455
H	4.501985	-0.958042	-3.083331
H	3.232519	-2.101315	-2.625624
H	4.158110	1.718737	0.495954
H	4.757556	1.220534	2.072923
H	5.748195	0.966304	0.642475

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	1.421360
O1	C8	1.421356
N2	C6	1.449378
N2	C3	1.462099
N2	C7	1.446662
C3	H21	1.097426
C3	C5	1.533424
C3	C4	1.543126
C4	H23	1.093793
C4	C10	1.534075
C4	H22	1.093299
C5	H24	1.093197
C5	H25	1.093921
C5	C11	1.527380
C6	C8	1.521116
C6	H26	1.091412
C6	H27	1.101947
C7	C9	1.524787
C7	H28	1.102894
C7	H29	1.092981
C8	H30	1.098831
C8	C19	1.513679
C9	H31	1.093806
C9	C20	1.521868
C10	C12	1.531360
C10	H33	1.092214
C10	H32	1.092377
C11	C13	1.529160
C11	H35	1.093661
C11	H34	1.093952
C12	H36	1.094655
C12	C14	1.529023
C12	H37	1.094724
C13	H39	1.094605
C13	C15	1.528605
C13	H38	1.094622
C14	H40	1.093900
C14	H41	1.094356
C14	C16	1.526667
C15	H42	1.092936
C15	C17	1.532129
C15	H43	1.093349
C16	C18	1.529918
C16	H45	1.093603
C16	H44	1.094346
C17	C18	1.529319
C17	H46	1.093426
C17	H47	1.092853
C18	H48	1.094673
C18	H49	1.094704
C19	H51	1.090607
C19	H50	1.090149
C19	H52	1.091647
C20	H53	1.089229
C20	H54	1.090884
C20	H55	1.091198

Solvation input


CPCM Dielectric	-0.01519914Eh
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	-837.06362150	Eh
Nuclear Repulsion	1757.64233492	Eh
Electronic Energy	-2594.70595642	Eh
One Electron Energy	-4625.41053601	Eh
Two Electron Energy	2030.70457959	Eh
Potential Energy	-1669.87258544	Eh
Kinetic Energy	832.80896393	Eh
Virial Ratio	2.00510880
Dispersion correction	-0.030181151	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.88440	12.04410	-0.84030
y	1.93164	-1.67827	0.25337
z	-1.02742	1.33586	0.30844
μ [Debye]			2.36459

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.0636215	Eh
Final Single Point Energy	-837.09380265
CPCM Dielectric	-0.01519914	Eh
Nuclear Repulsion	1757.64233492	Eh
Dispersion correction	-0.030181151	Eh

Report data

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