ethirimol_CONF26_gas

Title:	ethirimol_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380648
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_CONF26_gas
O	0.436206	2.207602	-0.634759
N	-1.396611	0.898095	-0.478980
N	-1.306015	-1.409882	-0.236126
N	-3.341380	-0.378130	-0.340776
C	2.233212	-0.051353	-0.441808
C	2.813788	0.265494	0.938380
C	0.737921	-0.146113	-0.426916
C	4.335644	0.369340	0.960517
C	0.048330	-1.319501	-0.281432
C	-0.006122	1.081188	-0.521885
C	-1.988606	-0.309211	-0.342371
C	5.049671	-0.942943	0.663048
C	0.761667	-2.633685	-0.156508
C	-4.242411	0.729148	-0.126124
C	-4.250129	1.271308	1.298356
H	2.659156	-0.980403	-0.825477
H	2.537158	0.733545	-1.138870
H	2.383771	1.208503	1.283113
H	2.490958	-0.498832	1.653831
H	4.656596	1.133616	0.246373
H	4.648203	0.729206	1.944317
H	-1.939232	1.744414	-0.570307
H	4.735282	-1.727083	1.354839
H	6.130528	-0.836480	0.758589
H	4.851265	-1.299346	-0.348176
H	1.267105	-2.896286	-1.087749
H	0.051451	-3.422759	0.076616
H	1.522937	-2.607628	0.623626
H	-3.677988	-1.306943	-0.149266
H	-4.023065	1.528170	-0.840654
H	-5.239179	0.381400	-0.396789
H	-4.543741	0.497677	2.007452
H	-3.269304	1.639983	1.599293
H	-4.957102	2.096016	1.389887

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	1.215402
N2	C10	1.403148
N2	H22	1.009472
N2	C11	1.351558
N3	C11	1.299498
N3	C9	1.358113
N4	C14	1.443606
N4	C11	1.354529
N4	H29	1.006317
C5	C7	1.498365
C5	C6	1.530483
C5	H17	1.092860
C5	H16	1.091679
C6	H19	1.095575
C6	C8	1.525556
C6	H18	1.092255
C7	C9	1.368773
C7	C10	1.438363
C8	H21	1.093188
C8	H20	1.094134
C8	C12	1.523289
C9	C13	1.500512
C12	H24	1.090282
C12	H23	1.091921
C12	H25	1.090395
C13	H28	1.090330
C13	H26	1.091621
C13	H27	1.086918
C14	C15	1.524185
C14	H30	1.094122
C14	H31	1.089832
C15	H33	1.090184
C15	H34	1.090106
C15	H32	1.089739

Total SCF energy

	Value	Units
Total Energy	-670.20135292	Eh
Nuclear Repulsion	1021.46693619	Eh
Electronic Energy	-1691.66828911	Eh
One Electron Energy	-2935.37821339	Eh
Two Electron Energy	1243.70992427	Eh
Potential Energy	-1337.40013030	Eh
Kinetic Energy	667.19877738	Eh
Virial Ratio	2.00450027
Dispersion correction	-0.013528344	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.73615	-11.48183	-1.74568
y	-3.50326	3.00473	-0.49853
z	6.97117	-6.63617	0.33500
μ [Debye]			4.69245

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-670.20135292	Eh
Final Single Point Energy	-670.21488127
Nuclear Repulsion	1021.46693619	Eh
Dispersion correction	-0.013528344	Eh

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