ethirimol_CONF49_water

Title:	ethirimol_CONF49_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380611
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_water
O	0.603064	2.473577	0.283579
N	-1.161663	1.087890	0.063418
N	-1.044107	-1.207852	0.431286
N	-3.024050	-0.250997	-0.208660
C	2.406120	0.326471	0.910588
C	3.222556	0.588959	-0.362207
C	0.936683	0.148619	0.655814
C	3.283252	-0.585029	-1.334019
C	0.270488	-1.056188	0.702614
C	0.180879	1.316519	0.333603
C	-1.729462	-0.138029	0.103388
C	4.179313	-1.722565	-0.863989
C	0.976957	-2.324113	1.072826
C	-3.911333	0.854933	-0.510431
C	-5.284413	0.341075	-0.884999
H	2.552724	1.170891	1.589479
H	2.809913	-0.541308	1.434718
H	2.807810	1.461872	-0.870507
H	4.241251	0.866213	-0.072679
H	2.271991	-0.957633	-1.525810
H	3.652080	-0.226117	-2.298391
H	-1.713917	1.902382	-0.175391
H	4.161250	-2.557977	-1.565230
H	3.880493	-2.113048	0.110200
H	5.215761	-1.391650	-0.774126
H	1.483177	-2.237831	2.034879
H	1.736354	-2.585219	0.335040
H	0.272137	-3.149811	1.132772
H	-3.419082	-1.171776	-0.100685
H	-3.993400	1.526782	0.348994
H	-3.507746	1.438420	-1.341520
H	-5.245466	-0.288204	-1.773991
H	-5.729865	-0.234647	-0.073169
H	-5.943178	1.181291	-1.097202

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	1.232690
N2	C10	1.388413
N2	H22	1.012626
N2	C11	1.351618
N3	C11	1.312155
N3	C9	1.350845
N4	C11	1.336448
N4	H29	1.007741
N4	C14	1.449627
C5	C7	1.501928
C5	H16	1.093358
C5	H17	1.091238
C5	C6	1.534756
C6	C8	1.525238
C6	H19	1.094731
C6	H18	1.091952
C7	C9	1.377522
C7	C10	1.427953
C8	H21	1.093099
C8	C12	1.522446
C8	H20	1.094654
C9	C13	1.497928
C12	H24	1.091245
C12	H25	1.091698
C12	H23	1.090861
C13	H26	1.090527
C13	H27	1.090499
C13	H28	1.087264
C14	C15	1.513175
C14	H31	1.092725
C14	H30	1.093950
C15	H34	1.088561
C15	H33	1.090390
C15	H32	1.089870

Solvation input


CPCM Dielectric	-0.03595148Eh
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	-670.22247524	Eh
Nuclear Repulsion	1030.50839821	Eh
Electronic Energy	-1700.73087345	Eh
One Electron Energy	-2953.71921639	Eh
Two Electron Energy	1252.98834294	Eh
Potential Energy	-1337.39140158	Eh
Kinetic Energy	667.16892634	Eh
Virial Ratio	2.00457688
Dispersion correction	-0.013879279	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.47811	-8.04516	-2.56705
y	-7.33203	6.25432	-1.07771
z	-4.53238	4.08274	-0.44964
μ [Debye]			7.16831

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-670.22247524	Eh
Final Single Point Energy	-670.23635452
CPCM Dielectric	-0.03595148	Eh
Nuclear Repulsion	1030.50839821	Eh
Dispersion correction	-0.013879279	Eh

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