dimethirimol_CONF7_gas

Title:	dimethirimol_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380671
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
dimethirimol_CONF7_gas
O	-0.563194	2.561883	0.337414
N	1.233279	1.244059	-0.001142
N	1.202731	-1.055464	0.275977
N	3.151274	-0.006850	-0.380623
C	-2.272891	0.335894	0.976044
C	-3.161428	0.649406	-0.235365
C	-0.816438	0.211952	0.636442
C	-3.248936	-0.469330	-1.268993
C	-0.110507	-0.961292	0.605582
C	-0.115645	1.431145	0.330781
C	1.843895	0.035017	-0.026755
C	-4.095501	-1.654226	-0.821515
C	-0.745744	-2.277754	0.947335
C	3.867680	-1.261870	-0.393302
C	3.878838	1.189031	-0.723916
H	-2.626475	-0.570248	1.471814
H	-2.396132	1.142240	1.703129
H	-2.790774	1.560726	-0.706621
H	-4.168658	0.885757	0.122814
H	-3.674068	-0.065401	-2.191516
H	-2.240946	-0.805291	-1.532152
H	1.730172	2.096160	-0.212285
H	-5.128556	-1.351563	-0.641761
H	-3.726595	-2.100744	0.103074
H	-4.110906	-2.441182	-1.576321
H	-1.190472	-2.262187	1.943070
H	0.000093	-3.067669	0.916822
H	-1.540315	-2.530424	0.244724
H	4.695150	-1.244774	0.319338
H	3.190689	-2.063929	-0.121012
H	4.270668	-1.466205	-1.387326
H	3.965763	1.887973	0.114047
H	4.889508	0.912025	-1.011972
H	3.440062	1.716033	-1.576355

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	1.216105
N2	C11	1.354729
N2	H22	1.008742
N2	C10	1.401703
N3	C11	1.300725
N3	C9	1.357241
N4	C11	1.355070
N4	C14	1.445155
N4	C15	1.441295
C5	H16	1.091743
C5	C7	1.500649
C5	H17	1.092719
C5	C6	1.534699
C6	H19	1.094836
C6	H18	1.090858
C6	C8	1.525652
C7	C10	1.439087
C7	C9	1.369596
C8	H20	1.093135
C8	C12	1.523446
C8	H21	1.094608
C9	C13	1.501131
C12	H24	1.091025
C12	H23	1.091384
C12	H25	1.090536
C13	H26	1.090648
C13	H28	1.090343
C13	H27	1.086816
C14	H31	1.091896
C14	H30	1.084323
C14	H29	1.092179
C15	H33	1.086813
C15	H34	1.094033
C15	H32	1.094650

Total SCF energy

	Value	Units
Total Energy	-670.18766536	Eh
Nuclear Repulsion	1048.31363516	Eh
Electronic Energy	-1718.50130051	Eh
One Electron Energy	-2989.06789449	Eh
Two Electron Energy	1270.56659397	Eh
Potential Energy	-1337.37215416	Eh
Kinetic Energy	667.18448881	Eh
Virial Ratio	2.00450127
Dispersion correction	-0.014400965	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.10216	8.88237	1.78021
y	-9.15929	8.54732	-0.61197
z	-3.78119	3.36430	-0.41689
μ [Debye]			4.90077

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-670.18766536	Eh
Final Single Point Energy	-670.20206632
Nuclear Repulsion	1048.31363516	Eh
Dispersion correction	-0.014400965	Eh

Report data

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