dimethirimol_CONF9_gas

Title:	dimethirimol_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380670
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_CONF9_gas
O	-0.602710	2.326390	0.968678
N	1.209569	1.176875	0.285897
N	1.246880	-1.126957	0.058821
N	3.131073	0.103890	-0.451644
C	-2.204854	-0.019354	1.258901
C	-3.187953	0.365634	0.148772
C	-0.771773	-0.044728	0.812799
C	-3.265369	-0.642355	-0.989498
C	-0.047892	-1.156252	0.475635
C	-0.120358	1.239328	0.716420
C	1.844848	0.021506	-0.031458
C	-4.240321	-0.217150	-2.078371
C	-0.597266	-2.548968	0.520544
C	3.868727	-1.092100	-0.788636
C	3.812242	1.369700	-0.557017
H	-2.496200	-0.982839	1.680567
H	-2.302814	0.704075	2.070769
H	-2.914996	1.348388	-0.244104
H	-4.182291	0.483949	0.591297
H	-2.272357	-0.782242	-1.425757
H	-3.562727	-1.618934	-0.593563
H	1.669822	2.072324	0.225355
H	-4.283466	-0.946180	-2.888040
H	-3.950118	0.741090	-2.512290
H	-5.251397	-0.102791	-1.683864
H	-0.548994	-2.993187	-0.474464
H	-1.624782	-2.603905	0.864839
H	0.021953	-3.166807	1.171888
H	3.216925	-1.953617	-0.694972
H	4.236150	-1.040449	-1.815500
H	4.723123	-1.225946	-0.121439
H	3.924176	1.873263	0.408338
H	4.813956	1.196185	-0.941308
H	3.320508	2.054349	-1.254555

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	1.215731
N2	H22	1.008626
N2	C10	1.399270
N2	C11	1.356160
N3	C11	1.297954
N3	C9	1.360524
N4	C15	1.441308
N4	C11	1.355625
N4	C14	1.445022
C5	C7	1.501124
C5	H17	1.091822
C5	C6	1.532020
C5	H16	1.091324
C6	H18	1.093006
C6	H19	1.094776
C6	C8	1.522397
C7	C9	1.368638
C7	C10	1.443063
C8	H21	1.094940
C8	H20	1.093601
C8	C12	1.522161
C9	C13	1.497827
C12	H25	1.091324
C12	H23	1.090372
C12	H24	1.091205
C13	H26	1.090734
C13	H27	1.085056
C13	H28	1.090599
C14	H30	1.091841
C14	H29	1.084357
C14	H31	1.092272
C15	H33	1.086839
C15	H34	1.094123
C15	H32	1.094539

Total SCF energy

	Value	Units
Total Energy	-670.18915540	Eh
Nuclear Repulsion	1042.79282423	Eh
Electronic Energy	-1712.98197963	Eh
One Electron Energy	-2978.04116591	Eh
Two Electron Energy	1265.05918628	Eh
Potential Energy	-1337.37628037	Eh
Kinetic Energy	667.18712498	Eh
Virial Ratio	2.00449953
Dispersion correction	-0.013868158	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.16154	8.93338	1.77184
y	-6.44879	5.96581	-0.48298
z	-7.16405	6.57146	-0.59258
μ [Debye]			4.90497

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-670.1891554	Eh
Final Single Point Energy	-670.20302355
Nuclear Repulsion	1042.79282423	Eh
Dispersion correction	-0.013868158	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License