hexaconazole_CONF7_gas

Title:	hexaconazole_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208972
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H17Cl2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
hexaconazole_CONF7_gas
Cl	0.329091	0.523425	-2.292450
Cl	-3.340447	3.445596	0.193437
O	1.221529	-1.022115	1.980195
N	-0.410667	-2.362478	-0.105335
N	-0.877560	-2.723761	1.094590
N	-2.492257	-2.886415	-0.442816
C	1.159779	-0.613127	0.638903
C	2.508499	0.050603	0.327441
C	0.937203	-1.866491	-0.236105
C	3.717926	-0.876568	0.417297
C	0.027598	0.411264	0.449385
C	5.045012	-0.125610	0.338096
C	-0.396965	0.949441	-0.766567
C	-0.632365	0.883318	1.583042
C	5.283035	0.578774	-0.991045
C	-1.426316	1.875084	-0.854515
C	-1.658563	1.808924	1.528320
C	-1.391516	-2.455409	-1.009047
C	-2.057890	2.298876	0.299121
C	-2.129401	-3.030849	0.843469
H	2.628740	0.869278	1.043617
H	2.465205	0.513740	-0.658886
H	1.627534	-2.645452	0.089875
H	1.124833	-1.679914	-1.288760
H	3.679447	-1.433056	1.355532
H	3.690667	-1.617927	-0.388780
H	5.857090	-0.834603	0.517125
H	5.096294	0.601165	1.154199
H	0.508969	-1.661506	2.139821
H	-0.321383	0.516832	2.549676
H	5.219111	-0.122221	-1.825621
H	4.557695	1.372396	-1.172579
H	6.272432	1.035068	-1.023230
H	-1.727671	2.260051	-1.818155
H	-2.141504	2.141871	2.436129
H	-1.260232	-2.202102	-2.049549
H	-2.798756	-3.372448	1.617084

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C13	1.742689
Cl2	C19	1.723685
O3	C7	1.403620
O3	H29	0.970589
N4	C9	1.442171
N4	N5	1.337286
N4	C18	1.336935
N5	C20	1.313191
N6	C20	1.344267
N6	C18	1.310731
C7	C9	1.544701
C7	C11	1.538547
C7	C8	1.535119
C8	C10	1.526576
C8	H21	1.094347
C8	H22	1.090510
C9	H23	1.090688
C9	H24	1.085402
C10	C12	1.526882
C10	H26	1.095498
C10	H25	1.091533
C11	C13	1.395861
C11	C14	1.394118
C12	C15	1.522967
C12	H28	1.094009
C12	H27	1.092791
C13	C16	1.387124
C14	C17	1.383049
C14	H30	1.079538
C15	H31	1.091786
C15	H32	1.090371
C15	H33	1.090021
C16	C19	1.381796
C16	H34	1.080563
C17	C19	1.382189
C17	H35	1.080834
C18	H36	1.078909
C20	H37	1.078520

Total SCF energy

	Value	Units
Total Energy	-1703.69308103	Eh
Nuclear Repulsion	1885.49944739	Eh
Electronic Energy	-3589.19252842	Eh
One Electron Energy	-6082.66818358	Eh
Two Electron Energy	2493.47565516	Eh
Potential Energy	-3402.65688955	Eh
Kinetic Energy	1698.96380852	Eh
Virial Ratio	2.00278362
Dispersion correction	-0.020820681	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.27962	-35.39855	0.88108
y	-11.47127	11.42985	-0.04142
z	5.42675	-5.62481	-0.19805
μ [Debye]			2.29781

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1703.69308103	Eh
Final Single Point Energy	-1703.71390171
Nuclear Repulsion	1885.49944739	Eh
Dispersion correction	-0.020820681	Eh

Report data

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