dodemorph_cis_CONF31_water

Title:	dodemorph_cis_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438064
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_CONF31_water
O	-4.529110	0.321662	0.422556
N	-1.944500	-0.247335	-0.580431
C	-0.481859	-0.212135	-0.696148
C	0.056283	-1.628520	-0.943464
C	0.232340	0.553548	0.446454
C	-2.440080	-0.875352	0.630422
C	-2.542035	1.065934	-0.726406
C	-3.956765	-0.964304	0.603556
C	-4.057299	0.965873	-0.750955
C	1.506571	-1.729510	-1.438469
C	1.188583	1.621999	-0.085892
C	2.550823	-1.671955	-0.334482
C	2.140869	2.225619	0.949043
C	4.005168	-1.755298	-0.786731
C	3.358899	1.363582	1.295215
C	4.969837	-1.326374	0.329311
C	4.306426	1.184661	0.110498
C	5.408957	0.141054	0.271647
C	-4.506350	-1.544141	1.888283
C	-4.712151	2.326646	-0.837797
H	-0.297137	0.345980	-1.622332
H	-0.591512	-2.086638	-1.694931
H	-0.046394	-2.239736	-0.040211
H	0.750309	-0.142887	1.110086
H	-0.502546	1.053724	1.084300
H	-2.136642	-0.335572	1.543863
H	-2.042541	-1.888473	0.713080
H	-2.206450	1.506996	-1.668576
H	-2.248958	1.763766	0.076742
H	-4.250240	-1.612128	-0.236051
H	-4.349546	0.373283	-1.630557
H	1.700762	-0.942001	-2.175504
H	1.618094	-2.674115	-1.979902
H	0.581141	2.421888	-0.520889
H	1.762021	1.217092	-0.924531
H	2.359590	-2.477174	0.383567
H	2.423348	-0.752628	0.226159
H	1.582046	2.449712	1.863426
H	2.500996	3.190132	0.576460
H	4.159893	-1.127005	-1.671074
H	4.228563	-2.776311	-1.107948
H	3.030594	0.396346	1.686005
H	3.905473	1.836172	2.116813
H	5.875611	-1.937105	0.295944
H	4.510025	-1.543582	1.299369
H	4.776753	2.151701	-0.094813
H	3.738849	0.948352	-0.793740
H	6.002750	0.366671	1.163380
H	6.092139	0.252916	-0.576122
H	-4.237097	-0.933432	2.751608
H	-5.592947	-1.628599	1.852648
H	-4.105101	-2.545432	2.048569
H	-5.798480	2.242049	-0.880935
H	-4.449720	2.955522	0.014187
H	-4.388199	2.838655	-1.744444

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	1.419416
O1	C8	1.419172
N2	C3	1.467634
N2	C6	1.451265
N2	C7	1.450184
C3	C5	1.549803
C3	H21	1.097010
C3	C4	1.535223
C4	H22	1.092801
C4	H23	1.095442
C4	C10	1.535762
C5	H25	1.094112
C5	C11	1.529503
C5	H24	1.092575
C6	H26	1.103545
C6	H27	1.091459
C6	C8	1.519529
C7	C9	1.518763
C7	H29	1.103590
C7	H28	1.093086
C8	H30	1.100338
C8	C19	1.512871
C9	H31	1.100123
C9	C20	1.512639
C10	C12	1.520711
C10	H32	1.095948
C10	H33	1.094471
C11	H34	1.094546
C11	H35	1.093662
C11	C13	1.530456
C12	H37	1.084311
C12	H36	1.095693
C12	C14	1.525318
C13	H39	1.094895
C13	C15	1.531842
C13	H38	1.094805
C14	H40	1.095789
C14	H41	1.093414
C14	C16	1.536266
C15	H43	1.094124
C15	H42	1.093639
C15	C17	1.527539
C16	C18	1.532807
C16	H45	1.095271
C16	H44	1.092947
C17	C18	1.526650
C17	H46	1.094772
C17	H47	1.093450
C18	H49	1.094515
C18	H48	1.094843
C19	H52	1.090539
C19	H50	1.091234
C19	H51	1.090457
C20	H55	1.090462
C20	H53	1.090472
C20	H54	1.090977

Solvation input


CPCM Dielectric	-0.01507417Eh
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	-837.06399962	Eh
Nuclear Repulsion	1728.37323293	Eh
Electronic Energy	-2565.43723255	Eh
One Electron Energy	-4566.86082661	Eh
Two Electron Energy	2001.42359406	Eh
Potential Energy	-1669.87700179	Eh
Kinetic Energy	832.81300217	Eh
Virial Ratio	2.00510438
Dispersion correction	-0.028917446	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.48499	-12.67843	0.80656
y	0.71796	-0.75344	-0.03548
z	1.45389	-1.61669	-0.16280
μ [Debye]			2.09340

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.06399962	Eh
Final Single Point Energy	-837.09291707
CPCM Dielectric	-0.01507417	Eh
Nuclear Repulsion	1728.37323293	Eh
Dispersion correction	-0.028917446	Eh

Report data

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