hexaconazole_CONF11_water

Title:	hexaconazole_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437204
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H17Cl2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
hexaconazole_CONF11_water
Cl	-0.318859	0.549074	-2.322739
Cl	-1.596198	5.061177	0.162599
O	0.029522	-1.029834	1.984544
N	-0.843826	-3.065423	0.030645
N	-0.568350	-3.706163	1.173160
N	-0.205334	-5.051668	-0.580136
C	-0.050816	-0.789620	0.595348
C	1.313384	-1.111417	-0.043843
C	-1.184752	-1.662250	0.011672
C	2.420476	-0.140174	0.345130
C	-0.445377	0.677616	0.431069
C	3.784655	-0.587487	-0.164213
C	-0.584088	1.335100	-0.794506
C	-0.685233	1.450132	1.567761
C	4.902931	0.349381	0.265972
C	-0.938345	2.673366	-0.886001
C	-1.035861	2.787989	1.508045
C	-0.609688	-3.875497	-0.999214
C	-1.160786	3.393169	0.272495
C	-0.193019	-4.888682	0.753444
H	1.235011	-1.165967	-1.129917
H	1.601779	-2.117101	0.280344
H	-1.404256	-1.411452	-1.022028
H	-2.096546	-1.505625	0.588523
H	2.204097	0.857052	-0.049765
H	2.456197	-0.039228	1.433640
H	3.760679	-0.654247	-1.256020
H	3.995649	-1.597961	0.198161
H	0.099268	-1.987400	2.115927
H	-0.593462	0.999960	2.543331
H	4.980163	0.398182	1.353839
H	5.870014	0.021757	-0.117333
H	4.732931	1.364954	-0.096528
H	-1.034564	3.143145	-1.854671
H	-1.206101	3.341960	2.420469
H	-0.755335	-3.575698	-2.025018
H	0.097692	-5.665505	1.442794

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	1.738873
Cl2	C19	1.727400
O3	C7	1.412099
O3	H29	0.969050
N4	C9	1.444121
N4	N5	1.338572
N4	C18	1.331033
N5	C20	1.309727
N6	C20	1.343559
N6	C18	1.312443
C7	C8	1.540506
C7	C9	1.545306
C7	C11	1.528217
C8	H22	1.095294
C8	H21	1.090264
C8	C10	1.523242
C9	H24	1.090255
C9	H23	1.086102
C10	H26	1.093764
C10	H25	1.094176
C10	C12	1.523320
C11	C14	1.395127
C11	C13	1.397698
C12	H27	1.094109
C12	C15	1.520961
C12	H28	1.094025
C13	C16	1.387381
C14	H30	1.078338
C14	C17	1.384329
C15	H31	1.091696
C15	H33	1.091648
C15	H32	1.090646
C16	C19	1.381922
C16	H34	1.080866
C17	C19	1.381460
C17	H35	1.080918
C18	H36	1.078595
C20	H37	1.078504

Solvation input


CPCM Dielectric	-0.02229193Eh
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	-1703.70633257	Eh
Nuclear Repulsion	1848.86408265	Eh
Electronic Energy	-3552.57041522	Eh
One Electron Energy	-6009.29196647	Eh
Two Electron Energy	2456.72155126	Eh
Potential Energy	-3402.68454522	Eh
Kinetic Energy	1698.97821265	Eh
Virial Ratio	2.00278292
Dispersion correction	-0.019980069	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.00294	-25.21174	-0.20879
y	-16.71553	16.96647	0.25094
z	7.32597	-7.74544	-0.41947
μ [Debye]			1.35103

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1703.70633257	Eh
Final Single Point Energy	-1703.72631264
CPCM Dielectric	-0.02229193	Eh
Nuclear Repulsion	1848.86408265	Eh
Dispersion correction	-0.019980069	Eh

Report data

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