dodemorph_cis_CONF2_water

Title:	dodemorph_cis_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438072
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_CONF2_water
O	-4.428344	0.011445	-0.203548
N	-1.623996	0.258525	0.092394
C	-0.228041	-0.098467	0.366238
C	-0.037153	-1.452748	1.087058
C	0.481818	1.057423	1.089443
C	-2.203750	-0.515226	-0.988320
C	-2.505096	0.203504	1.243657
C	-3.583529	0.015746	-1.343371
C	-3.880439	0.741429	0.883078
C	1.160812	-2.257727	0.572986
C	0.905867	2.217572	0.185734
C	2.471048	-1.489835	0.626019
C	2.088792	1.924763	-0.740477
C	3.688365	-2.168847	0.016674
C	3.440093	1.821639	-0.033019
C	4.811976	-1.156783	-0.220882
C	4.571814	1.331544	-0.938817
C	4.507150	-0.143750	-1.345090
C	-4.246839	-0.809740	-2.423871
C	-4.842774	0.646677	2.046459
H	0.227140	-0.200586	-0.626200
H	-0.929348	-2.071821	0.958685
H	0.060206	-1.290466	2.165912
H	1.353504	0.673419	1.621748
H	-0.173141	1.441500	1.876533
H	-2.286908	-1.589511	-0.747271
H	-1.563458	-0.435134	-1.870143
H	-2.102029	0.810631	2.056140
H	-2.623930	-0.820208	1.636890
H	-3.468899	1.049664	-1.702068
H	-3.771967	1.796990	0.591709
H	0.964308	-2.547373	-0.465243
H	1.241061	-3.190611	1.139409
H	1.158449	3.078956	0.812346
H	0.051000	2.533908	-0.417221
H	2.697762	-1.209200	1.660601
H	2.323765	-0.552856	0.093653
H	2.155161	2.721951	-1.487463
H	1.888817	1.013702	-1.313196
H	3.419291	-2.637607	-0.936287
H	4.038931	-2.976214	0.666036
H	3.366869	1.175607	0.846573
H	3.701535	2.811300	0.353962
H	5.736470	-1.689843	-0.453923
H	5.008569	-0.627559	0.717952
H	5.531811	1.516768	-0.447023
H	4.580219	1.945482	-1.845656
H	5.215234	-0.297736	-2.162632
H	3.525219	-0.356524	-1.779402
H	-5.231381	-0.413839	-2.675192
H	-3.643603	-0.791816	-3.331583
H	-4.363678	-1.851015	-2.118586
H	-5.825336	1.039272	1.782565
H	-4.964403	-0.384417	2.382819
H	-4.470078	1.231564	2.887415

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	1.419096
O1	C8	1.418777
N2	C3	1.466671
N2	C7	1.450783
N2	C6	1.450086
C3	C5	1.537208
C3	C4	1.545994
C3	H21	1.096609
C4	H23	1.095327
C4	H22	1.093500
C4	C10	1.532117
C5	C11	1.530508
C5	H24	1.091166
C5	H25	1.093617
C6	H26	1.104132
C6	H27	1.092703
C6	C8	1.520455
C7	C9	1.520181
C7	H28	1.091419
C7	H29	1.103059
C8	H30	1.100359
C8	C19	1.512907
C9	C20	1.512786
C9	H31	1.100396
C10	C12	1.519602
C10	H33	1.094325
C10	H32	1.095640
C11	H34	1.094725
C11	C13	1.530659
C11	H35	1.092896
C12	H37	1.087674
C12	H36	1.095680
C12	C14	1.521256
C13	H38	1.094487
C13	H39	1.094545
C13	C15	1.528773
C14	C16	1.530754
C14	H40	1.095569
C14	H41	1.093805
C15	H42	1.093801
C15	H43	1.094319
C15	C17	1.530182
C16	H44	1.092314
C16	H45	1.095507
C16	C18	1.543696
C17	H46	1.094424
C17	C18	1.531578
C17	H47	1.095147
C18	H48	1.092460
C18	H49	1.094572
C19	H51	1.090026
C19	H50	1.090515
C19	H52	1.091377
C20	H53	1.090504
C20	H55	1.090047
C20	H54	1.091369

Solvation input


CPCM Dielectric	-0.01498850Eh
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	-837.06535073	Eh
Nuclear Repulsion	1743.21148960	Eh
Electronic Energy	-2580.27684033	Eh
One Electron Energy	-4596.58453251	Eh
Two Electron Energy	2016.30769218	Eh
Potential Energy	-1669.87242827	Eh
Kinetic Energy	832.80707754	Eh
Virial Ratio	2.00511316
Dispersion correction	-0.029139377	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.12226	-11.30498	0.81728
y	-1.15358	1.11435	-0.03923
z	0.00436	0.09947	0.10382
μ [Debye]			2.09643

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.06535073	Eh
Final Single Point Energy	-837.09449011
CPCM Dielectric	-0.0149885	Eh
Nuclear Repulsion	1743.2114896	Eh
Dispersion correction	-0.029139377	Eh

Report data

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