ethirimol_CONF8_water

Title:	ethirimol_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380608
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_CONF8_water
O	1.081303	2.036948	-1.547510
N	-0.950550	1.329247	-0.871240
N	-1.385656	-0.842409	-0.161512
N	-3.080993	0.722622	-0.255854
C	2.294551	-0.524109	-1.075873
C	3.226991	0.041649	0.000398
C	0.841699	-0.222337	-0.845949
C	3.016585	-0.553637	1.385429
C	-0.081266	-1.131023	-0.385943
C	0.393815	1.108263	-1.118930
C	-1.794682	0.374610	-0.409551
C	3.933241	0.065014	2.430160
C	0.299843	-2.552767	-0.104891
C	-4.044842	-0.102978	0.444199
C	-3.983377	0.044017	1.954265
H	2.450114	-1.601969	-1.150897
H	2.595475	-0.113760	-2.043489
H	4.261152	-0.135543	-0.310991
H	3.108429	1.127622	0.048885
H	1.975430	-0.417819	1.692231
H	3.186313	-1.634116	1.346096
H	-1.298596	2.261821	-1.058668
H	3.760131	1.139107	2.521609
H	4.984524	-0.076106	2.171618
H	3.775555	-0.377249	3.414738
H	0.661729	-3.050430	-1.006168
H	-0.555407	-3.111512	0.267223
H	1.097326	-2.618922	0.635197
H	-3.310542	1.701192	-0.335159
H	-5.031055	0.183301	0.081813
H	-3.893198	-1.139846	0.153331
H	-4.170504	1.075039	2.257266
H	-4.741641	-0.583393	2.423808
H	-3.010675	-0.254678	2.345435

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	1.232386
N2	C10	1.384739
N2	H22	1.012897
N2	C11	1.355377
N3	C9	1.354659
N3	C11	1.307655
N4	H29	1.008257
N4	C11	1.341391
N4	C14	1.449377
C5	H16	1.091609
C5	C7	1.501569
C5	H17	1.093262
C5	C6	1.532281
C6	H18	1.094463
C6	H19	1.093501
C6	C8	1.522152
C7	C9	1.374475
C7	C10	1.430250
C8	H21	1.094436
C8	H20	1.093882
C8	C12	1.521332
C9	C13	1.498529
C12	H24	1.091767
C12	H23	1.091790
C12	H25	1.090805
C13	H26	1.091297
C13	H27	1.087252
C13	H28	1.089994
C14	C15	1.518448
C14	H31	1.087518
C14	H30	1.088988
C15	H32	1.090794
C15	H34	1.090129
C15	H33	1.090449

Solvation input


CPCM Dielectric	-0.03757609Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-670.22290921	Eh
Nuclear Repulsion	1033.68140329	Eh
Electronic Energy	-1703.90431250	Eh
One Electron Energy	-2960.30082594	Eh
Two Electron Energy	1256.39651344	Eh
Potential Energy	-1337.39655467	Eh
Kinetic Energy	667.17364546	Eh
Virial Ratio	2.00457042
Dispersion correction	-0.013722668	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.76048	-8.29719	-2.53670
y	-7.15000	6.83432	-0.31568
z	12.75780	-11.83458	0.92322
μ [Debye]			6.90830

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-670.22290921	Eh
Final Single Point Energy	-670.23663188
CPCM Dielectric	-0.03757609	Eh
Nuclear Repulsion	1033.68140329	Eh
Dispersion correction	-0.013722668	Eh

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