ethirimol_CONF4_water

Title:	ethirimol_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380612
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_CONF4_water
O	0.888357	2.404048	0.331315
N	-1.101204	1.475915	-0.192524
N	-1.521896	-0.810929	-0.092336
N	-3.150654	0.652230	-0.827532
C	2.073461	-0.158118	0.934451
C	3.035313	-0.264609	-0.250214
C	0.649183	0.045718	0.511711
C	4.479541	-0.487324	0.176812
C	-0.245473	-0.980099	0.326453
C	0.214144	1.377630	0.230082
C	-1.920928	0.407612	-0.351704
C	5.429344	-0.613085	-1.004292
C	0.153125	-2.399798	0.588586
C	-4.208301	-0.338277	-0.837887
C	-4.936005	-0.459440	0.489361
H	2.387184	0.670932	1.574214
H	2.161049	-1.057284	1.548562
H	2.718203	-1.085185	-0.902445
H	2.968021	0.646979	-0.851891
H	4.799556	0.339085	0.818647
H	4.539921	-1.390389	0.792032
H	-1.441396	2.406572	-0.402675
H	5.155117	-1.453137	-1.645486
H	6.457740	-0.772497	-0.677479
H	5.417378	0.287269	-1.621525
H	1.048914	-2.674455	0.030115
H	-0.645461	-3.082529	0.308494
H	0.377294	-2.558734	1.645039
H	-3.443809	1.614920	-0.885705
H	-4.907852	-0.049052	-1.620866
H	-3.786248	-1.296091	-1.132865
H	-5.392845	0.488898	0.775516
H	-5.730777	-1.202342	0.415315
H	-4.261139	-0.767141	1.288422

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	1.232212
N2	C11	1.355934
N2	C10	1.385062
N2	H22	1.012925
N3	C9	1.353979
N3	C11	1.308182
N4	C14	1.449079
N4	C11	1.341073
N4	H29	1.008016
C5	C6	1.529683
C5	C7	1.499609
C5	H16	1.093180
C5	H17	1.092384
C6	H19	1.094320
C6	H18	1.095130
C6	C8	1.522415
C7	C10	1.429183
C7	C9	1.373692
C8	H21	1.094380
C8	C12	1.520838
C8	H20	1.094218
C9	C13	1.497711
C12	H24	1.090787
C12	H23	1.091796
C12	H25	1.091676
C13	H28	1.091607
C13	H27	1.087342
C13	H26	1.090763
C14	H30	1.089072
C14	H31	1.087450
C14	C15	1.518493
C15	H33	1.090435
C15	H34	1.090240
C15	H32	1.090840

Solvation input


CPCM Dielectric	-0.03804576Eh
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	-670.22416995	Eh
Nuclear Repulsion	1013.21109416	Eh
Electronic Energy	-1683.43526411	Eh
One Electron Energy	-2919.39094836	Eh
Two Electron Energy	1235.95568425	Eh
Potential Energy	-1337.39830964	Eh
Kinetic Energy	667.17413970	Eh
Virial Ratio	2.00457157
Dispersion correction	-0.012858564	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.00437	-10.57878	-2.57440
y	-10.16512	9.53877	-0.62636
z	-0.42168	-0.12371	-0.54539
μ [Debye]			6.87570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-670.22416995	Eh
Final Single Point Energy	-670.23702851
CPCM Dielectric	-0.03804576	Eh
Nuclear Repulsion	1013.21109416	Eh
Dispersion correction	-0.012858564	Eh

Report data

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