ethirimol_CONF49_gas

Title:	ethirimol_CONF49_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380644
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H19N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
ethirimol_CONF49_gas
O	0.623721	2.473245	0.242949
N	-1.158156	1.107046	0.031487
N	-1.062879	-1.186303	0.388148
N	-3.043031	-0.225063	-0.220811
C	2.402169	0.313483	0.899701
C	3.238232	0.583030	-0.358546
C	0.937200	0.141473	0.622671
C	3.341834	-0.597821	-1.318881
C	0.260483	-1.050027	0.661133
C	0.199381	1.335301	0.299667
C	-1.730814	-0.115665	0.075760
C	4.246383	-1.716043	-0.816650
C	0.940418	-2.339354	1.019287
C	-3.944404	0.863447	-0.505493
C	-5.330011	0.331779	-0.819579
H	2.532365	1.158727	1.579696
H	2.795647	-0.557742	1.426884
H	2.816193	1.446419	-0.874810
H	4.245581	0.881435	-0.050521
H	2.341674	-0.988582	-1.531466
H	3.726721	-0.240950	-2.277763
H	-1.691372	1.933166	-0.197514
H	4.286747	-2.546140	-1.522800
H	3.911031	-2.121055	0.139441
H	5.267142	-1.357090	-0.673518
H	1.464588	-2.267760	1.972630
H	1.678470	-2.621088	0.267250
H	0.205419	-3.136936	1.088942
H	-3.410290	-1.155308	-0.113124
H	-4.006954	1.555400	0.343044
H	-3.583949	1.438844	-1.365355
H	-5.310288	-0.331352	-1.684295
H	-5.745620	-0.216131	0.026671
H	-6.007061	1.153629	-1.044489

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	C10	1.215812
N2	C10	1.402472
N2	H22	1.009572
N2	C11	1.350896
N3	C11	1.299996
N3	C9	1.358079
N4	C11	1.349754
N4	H29	1.005898
N4	C14	1.441656
C5	C7	1.500822
C5	H16	1.092603
C5	H17	1.091687
C5	C6	1.534550
C6	C8	1.525577
C6	H19	1.094841
C6	H18	1.090911
C7	C9	1.370802
C7	C10	1.440116
C8	H21	1.093138
C8	H20	1.094626
C8	C12	1.523439
C9	C13	1.500983
C12	H24	1.091149
C12	H23	1.090568
C12	H25	1.091459
C13	H26	1.090295
C13	H27	1.090713
C13	H28	1.086836
C14	C15	1.516980
C14	H31	1.095615
C14	H30	1.096689
C15	H34	1.088310
C15	H33	1.090447
C15	H32	1.089892

Total SCF energy

	Value	Units
Total Energy	-670.20092383	Eh
Nuclear Repulsion	1028.54199035	Eh
Electronic Energy	-1698.74291418	Eh
One Electron Energy	-2949.52737519	Eh
Two Electron Energy	1250.78446101	Eh
Potential Energy	-1337.39387817	Eh
Kinetic Energy	667.19295434	Eh
Virial Ratio	2.00450840
Dispersion correction	-0.013844338	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.44655	-7.33623	-1.88969
y	-7.46528	6.90190	-0.56339
z	-4.14485	3.83362	-0.31123
μ [Debye]			5.07417

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-670.20092383	Eh
Final Single Point Energy	-670.21476816
Nuclear Repulsion	1028.54199035	Eh
Dispersion correction	-0.013844338	Eh

Report data

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