dodemorph_cis_CONF46_water

Title:	dodemorph_cis_CONF46_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438059
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_CONF46_water
O	-4.145689	-0.411275	0.733021
N	-1.802892	0.454819	-0.594715
C	-0.492619	0.440691	-1.250977
C	0.303309	-0.882816	-1.151635
C	0.328054	1.665099	-0.836392
C	-2.788985	-0.367018	-1.266760
C	-1.796210	0.130207	0.818431
C	-4.166354	-0.147637	-0.661514
C	-3.172293	0.358970	1.421889
C	1.144603	-1.135614	0.102551
C	1.586635	1.877781	-1.682570
C	2.211812	-2.205193	-0.125221
C	2.665789	2.726965	-1.008435
C	3.182699	-2.415243	1.043333
C	3.267187	2.100693	0.250155
C	4.431228	-1.527283	1.093456
C	3.972459	0.765879	0.019750
C	4.195078	-0.028888	1.306937
C	-5.209391	-1.043076	-1.293897
C	-3.213538	-0.032885	2.882868
H	-0.720550	0.565596	-2.315919
H	0.973493	-0.916570	-2.015685
H	-0.382577	-1.722444	-1.303524
H	0.592631	1.594664	0.221017
H	-0.306034	2.550996	-0.922970
H	-2.550867	-1.444140	-1.222559
H	-2.826310	-0.090940	-2.323576
H	-1.075668	0.759473	1.344928
H	-1.511538	-0.917959	1.008227
H	-4.448981	0.903115	-0.825772
H	-3.421225	1.426853	1.327773
H	0.511993	-1.449955	0.936198
H	1.617645	-0.210351	0.430391
H	1.299841	2.352260	-2.625389
H	2.022179	0.918115	-1.967778
H	2.780003	-1.971780	-1.032666
H	1.704068	-3.151704	-0.336102
H	2.248924	3.706366	-0.753119
H	3.463517	2.919309	-1.732697
H	3.530937	-3.451836	1.017987
H	2.636740	-2.313454	1.988428
H	2.476748	1.959425	0.994166
H	3.965971	2.810303	0.703264
H	5.018472	-1.678934	0.180476
H	5.055979	-1.903994	1.908422
H	4.933681	0.935042	-0.476367
H	3.394664	0.160191	-0.678995
H	3.334433	0.101693	1.972048
H	5.044580	0.402096	1.844419
H	-6.197175	-0.863382	-0.867875
H	-5.272886	-0.843942	-2.364079
H	-4.965659	-2.098756	-1.163114
H	-2.956042	-1.084403	3.022738
H	-2.499408	0.564955	3.449724
H	-4.201042	0.139019	3.312858

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	1.419387
O1	C9	1.419618
N2	C7	1.449965
N2	C3	1.465502
N2	C6	1.448944
C3	C5	1.531196
C3	H21	1.096200
C3	C4	1.547592
C4	H23	1.094753
C4	C10	1.531230
C4	H22	1.094015
C5	H24	1.092280
C5	H25	1.092875
C5	C11	1.531430
C6	H27	1.092919
C6	H26	1.104013
C6	C8	1.520393
C7	C9	1.519901
C7	H28	1.091950
C7	H29	1.102594
C8	C19	1.513157
C8	H30	1.100426
C9	H31	1.100545
C9	C20	1.513179
C10	H33	1.089660
C10	C12	1.528010
C10	H32	1.092691
C11	H34	1.093750
C11	H35	1.091788
C11	C13	1.529753
C12	H36	1.095801
C12	H37	1.094604
C12	C14	1.533708
C13	H38	1.094618
C13	H39	1.094496
C13	C15	1.529034
C14	H41	1.096192
C14	H40	1.093818
C14	C16	1.532909
C15	C17	1.527162
C15	H43	1.094145
C15	H42	1.094670
C16	C18	1.531838
C16	H45	1.093798
C16	H44	1.096078
C17	H47	1.090390
C17	H46	1.094850
C17	C18	1.529073
C18	H48	1.095506
C18	H49	1.093749
C19	H51	1.090402
C19	H52	1.091316
C19	H50	1.090643
C20	H55	1.090691
C20	H54	1.090284
C20	H53	1.091585

Solvation input


CPCM Dielectric	-0.01534330Eh
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	-837.06421142	Eh
Nuclear Repulsion	1749.00000343	Eh
Electronic Energy	-2586.06421485	Eh
One Electron Energy	-4608.11701163	Eh
Two Electron Energy	2022.05279678	Eh
Potential Energy	-1669.87190574	Eh
Kinetic Energy	832.80769432	Eh
Virial Ratio	2.00511104
Dispersion correction	-0.029414002	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.46510	-11.69832	0.76678
y	-1.47624	1.58351	0.10727
z	0.68790	-1.07421	-0.38631
μ [Debye]			2.19935

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.06421142	Eh
Final Single Point Energy	-837.09362542
CPCM Dielectric	-0.0153433	Eh
Nuclear Repulsion	1749.00000343	Eh
Dispersion correction	-0.029414002	Eh

Report data

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