ethirimol_CONF7_gas

Title:	ethirimol_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380642
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_CONF7_gas
O	1.035900	2.365752	0.984591
N	-0.910120	1.576268	0.159131
N	-1.366440	-0.683387	-0.107412
N	-2.936740	0.885040	-0.719858
C	2.154547	-0.266503	1.280851
C	3.269617	0.033536	0.273377
C	0.774845	0.008306	0.759686
C	3.246120	-0.851777	-0.964747
C	-0.118048	-0.950283	0.365946
C	0.379425	1.392361	0.670900
C	-1.725520	0.558222	-0.207665
C	4.346855	-0.500383	-1.955420
C	0.207002	-2.413938	0.436734
C	-3.935105	-0.125619	-1.004334
C	-4.664146	-0.635772	0.228843
H	2.321812	0.345819	2.170036
H	2.235291	-1.305717	1.607157
H	3.211274	1.084064	-0.021090
H	4.233124	-0.084326	0.779374
H	3.348159	-1.899985	-0.664669
H	2.273439	-0.768573	-1.458388
H	-1.194300	2.539338	0.050486
H	4.316891	-1.142916	-2.835863
H	5.335045	-0.605418	-1.504411
H	4.252488	0.531655	-2.296921
H	-0.635985	-2.998264	0.077235
H	0.427990	-2.724207	1.459128
H	1.080393	-2.659252	-0.167861
H	-3.275952	1.816756	-0.552727
H	-4.639838	0.311358	-1.713376
H	-3.439386	-0.949162	-1.514835
H	-5.183435	0.169493	0.750463
H	-5.408683	-1.381592	-0.050970
H	-3.965515	-1.102040	0.921624

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	1.215258
N2	H22	1.009983
N2	C10	1.399520
N2	C11	1.354930
N3	C9	1.361537
N3	C11	1.296373
N4	C14	1.448824
N4	C11	1.355067
N4	H29	1.005531
C5	C7	1.500237
C5	H16	1.092504
C5	C6	1.532452
C5	H17	1.092228
C6	H18	1.092577
C6	H19	1.094655
C6	C8	1.522262
C7	C10	1.442168
C7	C9	1.367912
C8	H20	1.095079
C8	C12	1.522015
C8	H21	1.093944
C9	C13	1.500984
C12	H24	1.091312
C12	H23	1.090379
C12	H25	1.091160
C13	H27	1.091051
C13	H26	1.086878
C13	H28	1.090195
C14	H30	1.091026
C14	C15	1.520685
C14	H31	1.088380
C15	H34	1.088778
C15	H33	1.090357
C15	H32	1.090963

Total SCF energy

	Value	Units
Total Energy	-670.20236419	Eh
Nuclear Repulsion	1032.87513090	Eh
Electronic Energy	-1703.07749508	Eh
One Electron Energy	-2958.38509182	Eh
Two Electron Energy	1255.30759674	Eh
Potential Energy	-1337.40779173	Eh
Kinetic Energy	667.20542755	Eh
Virial Ratio	2.00449177
Dispersion correction	-0.013782704	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.28015	-6.94857	-1.66841
y	-10.68754	10.41385	-0.27369
z	-4.64750	4.16762	-0.47989
μ [Debye]			4.46721

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-670.20236419	Eh
Final Single Point Energy	-670.21614689
Nuclear Repulsion	1032.8751309	Eh
Dispersion correction	-0.013782704	Eh

Report data

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