dodemorph_trans_CONF4_gas

Title:	dodemorph_trans_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438048
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_gas
O	4.381657	0.320039	0.322435
N	1.657926	-0.175910	-0.098142
C	0.242537	-0.215437	-0.445132
C	-0.133006	-1.628012	-0.916467
C	-0.225642	0.862449	-1.446780
C	2.078642	0.895835	0.772674
C	2.605690	-0.327303	-1.177375
C	3.451592	0.576633	1.353046
C	3.977843	-0.668316	-0.602025
C	-1.627881	-1.940725	-0.858411
C	-0.677176	2.193824	-0.838300
C	-2.193864	-2.056656	0.553840
C	-1.933813	2.118262	0.028703
C	-3.713224	-2.220963	0.605957
C	-3.212620	1.802726	-0.742097
C	-4.499462	-1.015681	0.089220
C	-4.428100	1.549598	0.151452
C	-4.355100	0.246526	0.948578
C	3.996459	1.722755	2.179930
C	4.018893	-2.076088	-0.020005
H	-0.275556	-0.050124	0.505451
H	0.414903	-2.346941	-0.300639
H	0.208826	-1.775951	-1.945962
H	-1.040623	0.464233	-2.056591
H	0.579408	1.059641	-2.160600
H	1.361245	1.000964	1.591664
H	2.133133	1.872954	0.259597
H	2.698436	0.585725	-1.790890
H	2.293149	-1.131172	-1.846526
H	3.343071	-0.308320	1.997461
H	4.710586	-0.608988	-1.412595
H	-1.809362	-2.882385	-1.385326
H	-2.178200	-1.184885	-1.424844
H	-0.852867	2.905352	-1.651648
H	0.134735	2.621443	-0.245771
H	-1.905385	-1.185291	1.148039
H	-1.725592	-2.911411	1.050901
H	-2.065190	3.074578	0.543988
H	-1.783299	1.382510	0.824075
H	-4.012278	-2.428157	1.638108
H	-3.996406	-3.106929	0.028931
H	-3.056934	0.937157	-1.391995
H	-3.429414	2.636352	-1.416809
H	-5.557221	-1.283080	0.023378
H	-4.198292	-0.807344	-0.940574
H	-5.332540	1.540559	-0.464578
H	-4.544137	2.391490	0.841048
H	-5.135372	0.248597	1.713898
H	-3.414583	0.221316	1.504571
H	3.327008	1.945586	3.011445
H	4.973462	1.475013	2.593732
H	4.103078	2.625714	1.577383
H	3.220131	-2.245758	0.700987
H	3.900099	-2.811712	-0.817223
H	4.975863	-2.266101	0.466293

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	1.411744
O1	C9	1.412281
N2	C6	1.443593
N2	C3	1.457838
N2	C7	1.444272
C3	H21	1.095151
C3	C4	1.535760
C3	C5	1.544127
C4	H23	1.094804
C4	H22	1.093758
C4	C10	1.528336
C5	H25	1.093860
C5	H24	1.092996
C5	C11	1.531891
C6	H26	1.093826
C6	C8	1.524373
C6	H27	1.104979
C7	C9	1.526473
C7	H29	1.091627
C7	H28	1.103912
C8	C19	1.514666
C8	H30	1.100086
C9	C20	1.523894
C9	H31	1.094283
C10	H33	1.093157
C10	H32	1.094211
C10	C12	1.525854
C11	H34	1.094840
C11	C13	1.528575
C11	H35	1.092313
C12	H36	1.093421
C12	H37	1.094054
C12	C14	1.529107
C13	H38	1.094221
C13	H39	1.093893
C13	C15	1.526120
C14	C16	1.529017
C14	H40	1.094394
C14	H41	1.094572
C15	H43	1.094152
C15	H42	1.093533
C15	C17	1.529672
C16	C18	1.533787
C16	H44	1.093019
C16	H45	1.092970
C17	C18	1.529292
C17	H46	1.094343
C17	H47	1.094436
C18	H48	1.092952
C18	H49	1.092857
C19	H52	1.090764
C19	H51	1.089561
C19	H50	1.090521
C20	H55	1.090129
C20	H53	1.089329
C20	H54	1.091243

Total SCF energy

	Value	Units
Total Energy	-837.05789535	Eh
Nuclear Repulsion	1761.02284085	Eh
Electronic Energy	-2598.08073620	Eh
One Electron Energy	-4632.00666419	Eh
Two Electron Energy	2033.92592800	Eh
Potential Energy	-1669.88944093	Eh
Kinetic Energy	832.83154558	Eh
Virial Ratio	2.00507468
Dispersion correction	-0.030498231	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.96155	12.33776	-0.62379
y	-0.33652	0.23573	-0.10078
z	0.70220	-0.78899	-0.08679
μ [Debye]			1.62119

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.05789535	Eh
Final Single Point Energy	-837.08839358
Nuclear Repulsion	1761.02284085	Eh
Dispersion correction	-0.030498231	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License