dodemorph_cis_CONF265_water

Title:	dodemorph_cis_CONF265_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438065
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_CONF265_water
O	-4.439031	-0.236544	0.318905
N	-1.602724	0.080078	0.033669
C	-0.338845	-0.007754	-0.714362
C	0.584400	-1.125212	-0.206173
C	0.410647	1.332328	-0.700167
C	-2.560811	0.923341	-0.667790
C	-2.229194	-1.218378	0.232985
C	-3.876217	1.041385	0.081991
C	-3.536638	-1.091789	0.997118
C	1.000373	-1.062664	1.261214
C	1.493607	1.446556	-1.777333
C	2.075720	-2.086434	1.624740
C	2.620790	2.427665	-1.408956
C	3.444915	-1.953787	0.952992
C	4.033452	1.862208	-1.580235
C	4.292666	-0.743002	1.361618
C	4.304818	0.547513	-0.847640
C	4.015371	0.581921	0.648363
C	-4.882749	1.859230	-0.698175
C	-4.208159	-2.435907	1.177368
H	-0.566745	-0.255942	-1.768483
H	1.477659	-1.101243	-0.834068
H	0.138083	-2.102819	-0.408771
H	0.861571	1.468881	0.285916
H	-0.276922	2.171329	-0.817109
H	-2.759874	0.537785	-1.684206
H	-2.164448	1.931305	-0.785623
H	-1.579191	-1.867189	0.818272
H	-2.421914	-1.732481	-0.725839
H	-3.680416	1.534993	1.045981
H	-3.311710	-0.667469	1.987659
H	0.133023	-1.250579	1.899990
H	1.342542	-0.061101	1.525405
H	1.030379	1.743244	-2.721489
H	1.921764	0.462103	-1.973158
H	1.685710	-3.085316	1.401360
H	2.222950	-2.063358	2.709303
H	2.495800	2.754428	-0.372922
H	2.540423	3.338396	-2.007169
H	3.341172	-1.995444	-0.134675
H	4.009002	-2.853182	1.215235
H	4.749727	2.617371	-1.241537
H	4.236751	1.712435	-2.645110
H	5.345867	-0.993375	1.198055
H	4.191155	-0.594331	2.441829
H	5.354332	0.274921	-1.000014
H	3.727073	-0.253823	-1.315657
H	2.983975	0.892967	0.822555
H	4.636693	1.357092	1.109726
H	-4.494590	2.861387	-0.879821
H	-5.100793	1.402673	-1.665397
H	-5.819554	1.963360	-0.149502
H	-5.136481	-2.340552	1.741730
H	-4.436628	-2.900782	0.216631
H	-3.555088	-3.111031	1.730422

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	1.416330
O1	C9	1.416238
N2	C6	1.456389
N2	C3	1.471277
N2	C7	1.455397
C3	C5	1.535500
C3	H21	1.106665
C3	C4	1.536018
C4	H23	1.093600
C4	C10	1.526490
C4	H22	1.092126
C5	H24	1.092858
C5	H25	1.091031
C5	C11	1.531710
C6	C8	1.518683
C6	H27	1.089486
C6	H26	1.105161
C7	H28	1.089046
C7	H29	1.104892
C7	C9	1.519649
C8	H30	1.100574
C8	C19	1.513485
C9	H31	1.100823
C9	C20	1.513302
C10	C12	1.528603
C10	H33	1.090873
C10	H32	1.093455
C11	C13	1.539096
C11	H34	1.092719
C11	H35	1.091244
C12	H37	1.094754
C12	H36	1.095341
C12	C14	1.530861
C13	H38	1.093509
C13	H39	1.092588
C13	C15	1.531239
C14	H40	1.093397
C14	H41	1.093562
C14	C16	1.533511
C15	H43	1.094404
C15	C17	1.529300
C15	H42	1.094549
C16	H45	1.095109
C16	H44	1.094839
C16	C18	1.530048
C17	H46	1.094990
C17	C18	1.524135
C17	H47	1.093146
C18	H48	1.091270
C18	H49	1.095348
C19	H52	1.090637
C19	H51	1.091561
C19	H50	1.089946
C20	H53	1.090586
C20	H55	1.090029
C20	H54	1.091477

Solvation input


CPCM Dielectric	-0.01616652Eh
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	-837.06396147	Eh
Nuclear Repulsion	1743.30117690	Eh
Electronic Energy	-2580.36513837	Eh
One Electron Energy	-4596.72845018	Eh
Two Electron Energy	2016.36331181	Eh
Potential Energy	-1669.87381892	Eh
Kinetic Energy	832.80985745	Eh
Virial Ratio	2.00510813
Dispersion correction	-0.029239886	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.28701	-11.49645	0.79056
y	-0.27743	0.28150	0.00408
z	-1.08226	0.87842	-0.20384
μ [Debye]			2.07520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.06396147	Eh
Final Single Point Energy	-837.09320136
CPCM Dielectric	-0.01616652	Eh
Nuclear Repulsion	1743.3011769	Eh
Dispersion correction	-0.029239886	Eh

Report data

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