ethirimol_CONF17_gas

Title:	ethirimol_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380654
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_CONF17_gas
O	0.507857	2.036241	-0.849883
N	-1.380695	0.839961	-0.532449
N	-1.400766	-1.458111	-0.196762
N	-3.379585	-0.318473	-0.230631
C	2.187120	-0.309694	-0.675692
C	2.887752	0.013223	0.644966
C	0.693328	-0.320768	-0.560609
C	4.405557	0.015165	0.521032
C	-0.048857	-1.446309	-0.324074
C	0.012599	0.941901	-0.664351
C	-2.028053	-0.325684	-0.311426
C	5.106232	0.322435	1.836351
C	0.598682	-2.792581	-0.184433
C	-4.209585	0.845764	-0.033510
C	-4.119836	1.457465	1.359741
H	2.544754	-1.272993	-1.048222
H	2.482585	0.432109	-1.421428
H	2.547127	0.990029	0.998771
H	2.583569	-0.711879	1.407656
H	4.741128	-0.956839	0.145331
H	4.703835	0.748679	-0.233865
H	-1.880998	1.711535	-0.627409
H	6.190808	0.319838	1.724562
H	4.852671	-0.413496	2.601349
H	4.816799	1.302847	2.217715
H	-0.139438	-3.532745	0.113366
H	1.398221	-2.779786	0.556669
H	1.042327	-3.115212	-1.128134
H	-3.756341	-1.218683	0.014618
H	-3.983305	1.594774	-0.798300
H	-5.235334	0.540451	-0.239288
H	-4.777464	2.323084	1.440861
H	-4.418547	0.736594	2.120372
H	-3.107736	1.786212	1.596478

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	1.215435
N2	C10	1.403231
N2	H22	1.009436
N2	C11	1.351537
N3	C11	1.299626
N3	C9	1.357942
N4	C11	1.353964
N4	H29	1.006216
N4	C14	1.443331
C5	C6	1.529476
C5	H16	1.092989
C5	C7	1.498259
C5	H17	1.092563
C6	H18	1.093322
C6	C8	1.522858
C6	H19	1.095443
C7	C9	1.368806
C7	C10	1.438224
C8	H21	1.094021
C8	C12	1.521652
C8	H20	1.094784
C9	C13	1.500418
C12	H23	1.090325
C12	H25	1.091063
C12	H24	1.091380
C13	H28	1.091551
C13	H27	1.090256
C13	H26	1.086898
C14	C15	1.524264
C14	H30	1.094131
C14	H31	1.089826
C15	H34	1.090168
C15	H32	1.090115
C15	H33	1.089698

Total SCF energy

	Value	Units
Total Energy	-670.20256771	Eh
Nuclear Repulsion	1015.62901265	Eh
Electronic Energy	-1685.83158036	Eh
One Electron Energy	-2923.70734290	Eh
Two Electron Energy	1237.87576253	Eh
Potential Energy	-1337.40235357	Eh
Kinetic Energy	667.19978586	Eh
Virial Ratio	2.00450057
Dispersion correction	-0.013045476	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.05943	-11.83385	-1.77441
y	-1.28799	0.87148	-0.41652
z	8.68698	-8.27701	0.40996
μ [Debye]			4.74854

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-670.20256771	Eh
Final Single Point Energy	-670.21561319
Nuclear Repulsion	1015.62901265	Eh
Dispersion correction	-0.013045476	Eh

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