dodemorph_cis_CONF100_water

Title:	dodemorph_cis_CONF100_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438079
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_CONF100_water
O	-4.522358	-0.165210	-0.202148
N	-1.786853	0.274114	0.507812
C	-0.347611	-0.018211	0.396992
C	0.206371	-0.653486	1.681048
C	0.425631	1.260618	0.005485
C	-2.312746	0.605167	-0.808330
C	-2.567536	-0.824254	1.053679
C	-3.801696	0.906325	-0.782805
C	-4.045965	-0.473975	1.094146
C	1.719268	-0.881543	1.719141
C	1.014668	1.256744	-1.408628
C	2.277435	-1.709554	0.566522
C	2.235144	2.164958	-1.563412
C	3.771238	-2.020904	0.695844
C	3.482973	1.656564	-0.838697
C	4.741195	-0.832585	0.734231
C	4.100018	0.411892	-1.471240
C	5.175846	-0.255555	-0.615809
C	-4.339171	1.126247	-2.180448
C	-4.877268	-1.613511	1.643274
H	-0.209089	-0.761575	-0.408567
H	-0.270561	-1.623862	1.836466
H	-0.069620	-0.031597	2.538884
H	1.229722	1.422387	0.724115
H	-0.223413	2.131971	0.120979
H	-2.124984	-0.210988	-1.528283
H	-1.807772	1.489541	-1.196684
H	-2.257120	-1.030234	2.077192
H	-2.434600	-1.757057	0.477442
H	-3.961634	1.815276	-0.183840
H	-4.168824	0.406605	1.743614
H	1.948127	-1.392031	2.660449
H	2.241803	0.075433	1.776353
H	0.247129	1.557020	-2.126639
H	1.286954	0.236987	-1.691024
H	2.077870	-1.212341	-0.383348
H	1.734199	-2.659309	0.520003
H	1.985466	3.165012	-1.194644
H	2.464337	2.286143	-2.626844
H	4.066011	-2.690766	-0.118933
H	3.908445	-2.600224	1.614618
H	3.239388	1.464857	0.209841
H	4.237125	2.449015	-0.821404
H	5.652294	-1.167223	1.237530
H	4.342687	-0.040601	1.373716
H	4.547061	0.694678	-2.429539
H	3.327072	-0.318584	-1.718221
H	5.973155	0.471685	-0.429763
H	5.637001	-1.058352	-1.199764
H	-4.200921	0.236725	-2.797814
H	-5.401904	1.369024	-2.163896
H	-3.817936	1.953483	-2.662005
H	-4.776204	-2.510163	1.028814
H	-4.556134	-1.860246	2.654769
H	-5.933735	-1.346652	1.687618

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	1.415155
O1	C8	1.415876
N2	C6	1.455469
N2	C3	1.472804
N2	C7	1.453908
C3	C5	1.544857
C3	H21	1.104855
C3	C4	1.535992
C4	H23	1.094897
C4	H22	1.092359
C4	C10	1.530463
C5	H24	1.090486
C5	C11	1.531893
C5	H25	1.092636
C6	C8	1.519316
C6	H27	1.089924
C6	H26	1.104398
C7	C9	1.519896
C7	H29	1.104465
C7	H28	1.089204
C8	H30	1.100241
C8	C19	1.513490
C9	C20	1.513654
C9	H31	1.101056
C10	C12	1.525019
C10	H32	1.095005
C10	H33	1.091842
C11	C13	1.529174
C11	H35	1.092608
C11	H34	1.093079
C12	C14	1.531375
C12	H36	1.090550
C12	H37	1.095127
C13	H38	1.094731
C13	H39	1.094579
C13	C15	1.529952
C14	H41	1.094798
C14	C16	1.534403
C14	H40	1.095202
C15	H43	1.094085
C15	H42	1.093397
C15	C17	1.526455
C16	H45	1.093155
C16	H44	1.093341
C16	C18	1.531174
C17	H46	1.094601
C17	C18	1.527957
C17	H47	1.091806
C18	H49	1.094601
C18	H48	1.095077
C19	H52	1.089909
C19	H51	1.090237
C19	H50	1.091560
C20	H55	1.090552
C20	H54	1.089554
C20	H53	1.091678

Solvation input


CPCM Dielectric	-0.01561555Eh
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	-837.06517711	Eh
Nuclear Repulsion	1737.19008141	Eh
Electronic Energy	-2574.25525852	Eh
One Electron Energy	-4584.45000228	Eh
Two Electron Energy	2010.19474376	Eh
Potential Energy	-1669.88206018	Eh
Kinetic Energy	832.81688307	Eh
Virial Ratio	2.00510111
Dispersion correction	-0.029219243	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.10659	-12.30517	0.80142
y	-1.14593	1.15102	0.00510
z	-1.48993	1.61555	0.12562
μ [Debye]			2.06196

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.06517711	Eh
Final Single Point Energy	-837.09439635
CPCM Dielectric	-0.01561555	Eh
Nuclear Repulsion	1737.19008141	Eh
Dispersion correction	-0.029219243	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License