hexaconazole_CONF29_water

Title:	hexaconazole_CONF29_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208941
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_CONF29_water
Cl	0.797577	0.632405	-2.232075
Cl	-2.923078	3.447655	0.304487
O	1.164326	-1.550917	1.815646
N	-0.755652	-2.516511	-0.105124
N	-1.716095	-2.027432	-0.895626
N	-2.614046	-3.001104	0.914998
C	1.146679	-1.055165	0.493042
C	2.585004	-0.710601	0.072765
C	0.636717	-2.230361	-0.355809
C	3.136876	0.557195	0.714914
C	0.158459	0.115180	0.393448
C	4.607859	0.799278	0.389396
C	-0.062107	0.890643	-0.746284
C	-0.644685	0.409349	1.494462
C	4.877105	1.043877	-1.088601
C	-0.996375	1.915066	-0.781244
C	-1.590937	1.419974	1.490261
C	-1.306133	-3.078364	0.971877
C	-1.755512	2.173608	0.344696
C	-2.803635	-2.344758	-0.244828
H	2.658592	-0.639417	-1.009957
H	3.206936	-1.564847	0.358612
H	1.230348	-3.117517	-0.134011
H	0.739969	-2.023996	-1.417310
H	2.554130	1.424400	0.390339
H	3.029063	0.509808	1.803807
H	5.202757	-0.050563	0.736846
H	4.951094	1.664013	0.962400
H	1.586775	-0.903800	2.392992
H	-0.541203	-0.173643	2.397051
H	4.262946	1.861519	-1.471321
H	5.921099	1.310521	-1.257472
H	4.668616	0.164185	-1.698799
H	-1.130696	2.497187	-1.682137
H	-2.186308	1.606228	2.372923
H	-0.730800	-3.547708	1.752701
H	-3.781354	-2.100780	-0.629895

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	1.735891
Cl2	C19	1.728590
O3	C7	1.412573
O3	H29	0.964651
N4	C9	1.443404
N4	N5	1.336616
N4	C18	1.333656
N5	C20	1.306513
N6	C20	1.346080
N6	C18	1.311427
C7	C8	1.537575
C7	C9	1.536781
C7	C11	1.534994
C8	C10	1.524541
C8	H22	1.094643
C8	H21	1.087552
C9	H23	1.090247
C9	H24	1.086293
C10	C12	1.525896
C10	H26	1.095243
C10	H25	1.094069
C11	C13	1.396059
C11	C14	1.394205
C12	C15	1.522103
C12	H27	1.094009
C12	H28	1.092662
C13	C16	1.386911
C14	C17	1.384476
C14	H30	1.079470
C15	H31	1.091881
C15	H33	1.090719
C15	H32	1.090660
C16	C19	1.382344
C16	H34	1.080979
C17	C19	1.381075
C17	H35	1.080856
C18	H36	1.077487
C20	H37	1.078766

Solvation input


CPCM Dielectric	-0.02813441Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1703.70441472	Eh
Nuclear Repulsion	1908.45972175	Eh
Electronic Energy	-3612.16413647	Eh
One Electron Energy	-6129.05930711	Eh
Two Electron Energy	2516.89517064	Eh
Potential Energy	-3402.69391983	Eh
Kinetic Energy	1698.98950510	Eh
Virial Ratio	2.00277513
Dispersion correction	-0.022065986	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.53244	-30.11975	2.41269
y	-8.85352	9.00599	0.15248
z	6.18977	-5.45746	0.73231
μ [Debye]			6.42054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1703.70441472	Eh
Final Single Point Energy	-1703.72648071
CPCM Dielectric	-0.02813441	Eh
Nuclear Repulsion	1908.45972175	Eh
Dispersion correction	-0.022065986	Eh

Report data

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