dodemorph_trans_CONF5_water

Title:	dodemorph_trans_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438029
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_CONF5_water
O	4.374949	0.348468	0.303072
N	1.642109	-0.240952	-0.063001
C	0.228402	-0.244040	-0.445577
C	-0.169093	-1.634623	-0.962434
C	-0.202322	0.857880	-1.437512
C	2.058568	0.883316	0.747771
C	2.590808	-0.416991	-1.142060
C	3.435973	0.617024	1.336346
C	3.982063	-0.691708	-0.584434
C	-1.669897	-1.919226	-0.906735
C	-0.653141	2.188171	-0.824620
C	-2.219152	-2.084592	0.507050
C	-1.903183	2.115854	0.051686
C	-3.739949	-2.226909	0.574448
C	-3.189226	1.807851	-0.710059
C	-4.513671	-0.998016	0.096538
C	-4.394282	1.560006	0.199223
C	-4.324855	0.244412	0.975300
C	3.948600	1.801139	2.127305
C	4.112321	-2.070285	0.046269
H	-0.306935	-0.084671	0.495943
H	0.356004	-2.394218	-0.376022
H	0.170605	-1.754686	-1.995964
H	-1.014102	0.477556	-2.062869
H	0.615405	1.053873	-2.137521
H	1.347833	1.024575	1.566078
H	2.097729	1.830169	0.182439
H	2.650719	0.469236	-1.796004
H	2.299881	-1.255282	-1.776855
H	3.361188	-0.249430	2.007571
H	4.688117	-0.634672	-1.417846
H	-1.874359	-2.834162	-1.471199
H	-2.208342	-1.126999	-1.433028
H	-0.836075	2.895571	-1.640399
H	0.160152	2.621205	-0.238653
H	-1.908933	-1.242164	1.131342
H	-1.759419	-2.968045	0.960808
H	-2.027159	3.072955	0.567867
H	-1.748876	1.377768	0.844087
H	-4.028049	-2.454597	1.605704
H	-4.044129	-3.093956	-0.020605
H	-3.045683	0.941225	-1.361438
H	-3.407895	2.645147	-1.379976
H	-5.578112	-1.243067	0.049661
H	-4.227001	-0.776443	-0.934740
H	-5.309248	1.572389	-0.401412
H	-4.485609	2.393496	0.902929
H	-5.085618	0.245450	1.760447
H	-3.369303	0.194879	1.503467
H	4.020490	2.696907	1.507670
H	3.271821	2.017903	2.953891
H	4.932557	1.599071	2.552186
H	5.120822	-2.225956	0.432079
H	3.408669	-2.236401	0.860782
H	3.928367	-2.837006	-0.707784

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	1.421778
O1	C9	1.422671
N2	C6	1.447331
N2	C3	1.464562
N2	C7	1.447545
C3	H21	1.094735
C3	C4	1.535860
C3	C5	1.543919
C4	H23	1.094529
C4	H22	1.093888
C4	C10	1.528566
C5	H25	1.094122
C5	H24	1.093025
C5	C11	1.532497
C6	H26	1.093035
C6	C8	1.521373
C6	H27	1.103478
C7	C9	1.523813
C7	H29	1.091025
C7	H28	1.103010
C8	C19	1.513450
C8	H30	1.098580
C9	C20	1.521587
C9	H31	1.093774
C10	H33	1.092946
C10	H32	1.094318
C10	C12	1.525718
C11	H34	1.095160
C11	C13	1.528315
C11	H35	1.091935
C12	H36	1.093463
C12	H37	1.094413
C12	C14	1.528928
C13	H38	1.094466
C13	H39	1.093838
C13	C15	1.526115
C14	C16	1.528797
C14	H40	1.094684
C14	H41	1.094707
C15	H43	1.094381
C15	H42	1.093590
C15	C17	1.529830
C16	C18	1.533461
C16	H44	1.093290
C16	H45	1.093073
C17	C18	1.529020
C17	H46	1.094568
C17	H47	1.094645
C18	H48	1.093260
C18	H49	1.092929
C19	H50	1.091566
C19	H52	1.090654
C19	H51	1.090074
C20	H54	1.089106
C20	H53	1.090943
C20	H55	1.091007

Solvation input


CPCM Dielectric	-0.01527667Eh
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	-837.06361417	Eh
Nuclear Repulsion	1760.61780062	Eh
Electronic Energy	-2597.68141478	Eh
One Electron Energy	-4631.36143113	Eh
Two Electron Energy	2033.68001635	Eh
Potential Energy	-1669.87923542	Eh
Kinetic Energy	832.81562125	Eh
Virial Ratio	2.00510076
Dispersion correction	-0.030414115	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.84865	11.95028	-0.89837
y	-0.18923	0.07645	-0.11278
z	0.63509	-0.81496	-0.17987
μ [Debye]			2.34636

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.06361417	Eh
Final Single Point Energy	-837.09402828
CPCM Dielectric	-0.01527667	Eh
Nuclear Repulsion	1760.61780062	Eh
Dispersion correction	-0.030414115	Eh

Report data

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