ethirimol_CONF15_gas

Title:	ethirimol_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380655
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_CONF15_gas
O	0.432985	2.100138	0.555447
N	-1.360784	0.900796	-0.109647
N	-1.357864	-1.414118	-0.296944
N	-3.238223	-0.251013	-0.871099
C	2.053156	-0.269258	0.916330
C	3.039250	-0.033977	-0.228972
C	0.624551	-0.272699	0.464270
C	4.491243	-0.043518	0.230066
C	-0.068638	-1.404547	0.130109
C	-0.032624	0.999921	0.332167
C	-1.964949	-0.270603	-0.409030
C	5.473591	0.173007	-0.911760
C	0.563938	-2.761698	0.225648
C	-4.160771	0.853616	-0.758708
C	-4.660330	1.119993	0.656169
H	2.190319	0.512471	1.667112
H	2.294115	-1.212380	1.413136
H	2.894222	-0.799729	-0.998883
H	2.809984	0.924104	-0.702918
H	4.634467	0.730882	0.989381
H	4.710395	-0.995095	0.724853
H	-1.835477	1.784059	-0.226487
H	5.302741	1.131867	-1.403484
H	5.375693	-0.605203	-1.670566
H	6.506004	0.162169	-0.561332
H	-0.098605	-3.513418	-0.194999
H	0.765280	-3.028945	1.264673
H	1.515688	-2.799432	-0.304523
H	-3.619197	-1.175915	-0.982313
H	-3.711072	1.755633	-1.183864
H	-5.002556	0.629198	-1.413489
H	-5.176905	0.248241	1.056754
H	-3.844755	1.363199	1.337302
H	-5.359600	1.956290	0.662916

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	1.215370
N2	C10	1.403223
N2	H22	1.009524
N2	C11	1.351599
N3	C9	1.358149
N3	C11	1.299516
N4	C14	1.443583
N4	C11	1.354665
N4	H29	1.006456
C5	H17	1.092866
C5	C7	1.498427
C5	C6	1.529528
C5	H16	1.092514
C6	C8	1.522856
C6	H19	1.093209
C6	H18	1.095524
C7	C9	1.368669
C7	C10	1.438364
C8	H20	1.093969
C8	C12	1.521728
C8	H21	1.094687
C9	C13	1.500380
C12	H25	1.090318
C12	H23	1.091052
C12	H24	1.091321
C13	H28	1.090107
C13	H27	1.091573
C13	H26	1.086734
C14	H30	1.093902
C14	C15	1.523940
C14	H31	1.089818
C15	H33	1.090071
C15	H34	1.090145
C15	H32	1.089619

Total SCF energy

	Value	Units
Total Energy	-670.20257600	Eh
Nuclear Repulsion	1014.43781225	Eh
Electronic Energy	-1684.64038824	Eh
One Electron Energy	-2921.32964852	Eh
Two Electron Energy	1236.68926028	Eh
Potential Energy	-1337.40321517	Eh
Kinetic Energy	667.20063917	Eh
Virial Ratio	2.00449930
Dispersion correction	-0.013042621	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.83092	-11.60495	-1.77403
y	-2.46797	2.00322	-0.46475
z	-0.34126	-0.00764	-0.34890
μ [Debye]			4.74501

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-670.202576	Eh
Final Single Point Energy	-670.21561862
Nuclear Repulsion	1014.43781225	Eh
Dispersion correction	-0.013042621	Eh

Report data

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