diniconazole_E_CONF2_gas

Title:	diniconazole_E_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466447
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C15H18Cl2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
diniconazole_E_CONF2_gas
Cl	-0.933785	-0.035146	2.523989
Cl	-5.514039	-0.230940	-0.228825
O	2.045137	-1.503859	1.053316
N	2.595303	1.035709	0.072229
N	3.565018	0.567543	0.868600
N	4.365346	2.299710	-0.179082
C	1.595471	-1.698865	-1.376375
C	1.227874	-1.052657	-0.019212
C	0.623194	-1.183221	-2.437923
C	1.406996	-3.213740	-1.229151
C	3.034213	-1.419226	-1.811188
C	1.289294	0.454464	0.026122
C	0.254960	1.290249	0.047951
C	-1.160319	0.882175	-0.014003
C	3.117995	2.090907	-0.551538
C	-1.802861	0.282493	1.067740
C	-1.911726	1.153765	-1.154485
C	4.624702	1.340375	0.691016
C	-3.142243	-0.064076	1.008402
C	-3.248752	0.813770	-1.235168
C	-3.857453	0.200495	-0.148870
H	0.183330	-1.312173	0.179329
H	0.729096	-0.110716	-2.610672
H	0.809321	-1.679711	-3.390206
H	-0.416685	-1.376725	-2.168469
H	2.154015	-3.671341	-0.577000
H	1.512578	-3.701736	-2.198003
H	0.413466	-3.468526	-0.852602
H	3.764612	-1.712091	-1.055390
H	3.203049	-0.374641	-2.078628
H	3.266097	-1.998019	-2.705642
H	0.440285	2.358803	0.115256
H	1.845379	-2.421569	1.260595
H	2.567524	2.668978	-1.277501
H	-1.439174	1.634052	-2.001860
H	5.560951	1.181390	1.203385
H	-3.623313	-0.526780	1.858609
H	-3.814624	1.025562	-2.131188
H	3.384095	-0.313274	1.363314

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.725355
Cl2	C21	1.713711
O3	C8	1.421907
O3	H33	0.961800
N4	N5	1.339303
N4	C15	1.332567
N4	C12	1.430256
N5	C18	1.323531
N5	H39	1.026311
N6	C15	1.318411
N6	C18	1.320856
C7	C8	1.547451
C7	C10	1.533638
C7	C11	1.528803
C7	C9	1.529083
C8	C12	1.509053
C8	H22	1.094458
C9	H23	1.091478
C9	H25	1.091512
C9	H24	1.089949
C10	H26	1.092125
C10	H27	1.089937
C10	H28	1.092615
C11	H30	1.091415
C11	H31	1.090330
C11	H29	1.091093
C12	C13	1.329985
C13	H32	1.086592
C13	C14	1.474238
C14	C16	1.393789
C14	C17	1.392506
C15	H34	1.078984
C16	C19	1.384765
C17	H35	1.082601
C17	C20	1.381935
C18	H36	1.079055
C19	H37	1.080914
C19	C21	1.385930
C20	C21	1.388044
C20	H38	1.080703

Total SCF energy

	Value	Units
Total Energy	-1742.14219672	Eh
Nuclear Repulsion	2014.42532193	Eh
Electronic Energy	-3756.56751865	Eh
One Electron Energy	-6368.89103028	Eh
Two Electron Energy	2612.32351164	Eh
Potential Energy	-3479.41487329	Eh
Kinetic Energy	1737.27267658	Eh
Virial Ratio	2.00280297

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	28.14745	-24.65775	3.48970
y	-12.84080	12.87231	0.03151
z	-19.33206	19.08948	-0.24259
μ [Debye]			8.89187

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1742.14219672	Eh
Dispersion correction	-0.02376606	Eh
Final Single Point Energy	-1742.16596278	Eh
Nuclear Repulsion	2014.42532193	Eh

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