dodemorph_trans_CONF4_water

Title:	dodemorph_trans_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438030
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_CONF4_water
O	4.390736	0.343138	0.293446
N	1.654510	-0.244939	-0.054155
C	0.237528	-0.241387	-0.425757
C	-0.168024	-1.628048	-0.945999
C	-0.195342	0.869398	-1.407324
C	2.077722	0.873743	0.761015
C	2.593845	-0.411573	-1.143206
C	3.460268	0.604256	1.335668
C	3.991149	-0.687659	-0.600845
C	-1.669596	-1.906919	-0.890029
C	-0.660440	2.187688	-0.780272
C	-2.226695	-2.050868	0.522823
C	-1.929091	2.096524	0.066956
C	-3.745505	-2.216289	0.580535
C	-3.197708	1.796696	-0.726018
C	-4.532768	-1.006577	0.076663
C	-4.427486	1.555513	0.151003
C	-4.378225	0.249165	0.944168
C	3.978661	1.783967	2.129591
C	4.130702	-2.073160	0.012921
H	-0.289487	-0.084527	0.520885
H	0.355159	-2.391935	-0.363493
H	0.168594	-1.745951	-1.980803
H	-0.997998	0.490842	-2.045413
H	0.626656	1.082171	-2.097082
H	1.374012	1.008843	1.586386
H	2.110897	1.824624	0.201800
H	2.645191	0.478725	-1.792144
H	2.299067	-1.246818	-1.780387
H	3.391235	-0.266628	2.001817
H	4.688982	-0.619895	-1.440370
H	-1.873366	-2.829867	-1.441737
H	-2.204400	-1.121713	-1.430326
H	-0.826666	2.910958	-1.585626
H	0.139877	2.609187	-0.168166
H	-1.934879	-1.190769	1.131779
H	-1.757335	-2.917634	0.998574
H	-2.067267	3.045213	0.595012
H	-1.789199	1.346279	0.850820
H	-4.039484	-2.430877	1.612938
H	-4.031009	-3.097813	-0.002532
H	-3.042189	0.930625	-1.375267
H	-3.395755	2.636364	-1.399466
H	-5.591811	-1.271053	0.017040
H	-4.234782	-0.791725	-0.952824
H	-5.324596	1.558057	-0.476179
H	-4.541261	2.396963	0.841922
H	-5.164778	0.257709	1.703314
H	-3.440937	0.209383	1.504868
H	3.306325	1.999120	2.960268
H	4.964345	1.578656	2.548837
H	4.049170	2.681698	1.512738
H	3.432930	-2.250754	0.830080
H	3.943612	-2.831177	-0.749001
H	5.142127	-2.230839	0.390321

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	1.421330
O1	C9	1.421959
N2	C3	1.464902
N2	C7	1.447808
N2	C6	1.447432
C3	H21	1.094752
C3	C5	1.544245
C3	C4	1.535563
C4	H23	1.094547
C4	H22	1.093872
C4	C10	1.528274
C5	H25	1.093947
C5	H24	1.093032
C5	C11	1.532122
C6	H26	1.093022
C6	C8	1.521277
C6	H27	1.103629
C7	C9	1.524086
C7	H29	1.091113
C7	H28	1.102900
C8	C19	1.513527
C8	H30	1.098617
C9	C20	1.521774
C9	H31	1.093785
C10	H33	1.092925
C10	H32	1.094412
C10	C12	1.525527
C11	H34	1.095146
C11	C13	1.528261
C11	H35	1.092173
C12	H36	1.093505
C12	H37	1.094496
C12	C14	1.528881
C13	H38	1.094507
C13	H39	1.094020
C13	C15	1.525809
C14	C16	1.528749
C14	H40	1.094682
C14	H41	1.094790
C15	H43	1.094439
C15	H42	1.093522
C15	C17	1.529604
C16	C18	1.534059
C16	H44	1.093195
C16	H45	1.093069
C17	C18	1.529079
C17	H46	1.094610
C17	H47	1.094693
C18	H48	1.093179
C18	H49	1.092921
C19	H52	1.091513
C19	H51	1.090639
C19	H50	1.090115
C20	H53	1.089116
C20	H55	1.090997
C20	H54	1.090925

Solvation input


CPCM Dielectric	-0.01528279Eh
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	-837.06366398	Eh
Nuclear Repulsion	1759.51317642	Eh
Electronic Energy	-2596.57684040	Eh
One Electron Energy	-4629.14945866	Eh
Two Electron Energy	2032.57261826	Eh
Potential Energy	-1669.87993076	Eh
Kinetic Energy	832.81626678	Eh
Virial Ratio	2.00510004
Dispersion correction	-0.030384213	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.90462	12.00647	-0.89815
y	-0.17374	0.06744	-0.10631
z	0.61641	-0.79263	-0.17622
μ [Debye]			2.34209

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.06366398	Eh
Final Single Point Energy	-837.0940482
CPCM Dielectric	-0.01528279	Eh
Nuclear Repulsion	1759.51317642	Eh
Dispersion correction	-0.030384213	Eh

Report data

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