hexaconazole_CONF10_gas

Title:	hexaconazole_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208983
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_CONF10_gas
Cl	-0.025417	0.160081	-2.696963
Cl	-2.733662	3.644049	0.255179
O	1.625433	-1.233039	1.390551
N	-0.635605	-2.526402	0.018573
N	-0.753588	-2.752080	1.331503
N	-2.767613	-2.770427	0.361420
C	1.255098	-0.935153	0.069582
C	2.546692	-0.584992	-0.687696
C	0.648150	-2.211148	-0.556595
C	3.153263	0.790342	-0.413775
C	0.237193	0.216216	0.047571
C	3.657975	1.064855	1.000765
C	-0.366061	0.747346	-1.093709
C	-0.126213	0.810471	1.255050
C	4.737143	0.100713	1.471366
C	-1.275906	1.793040	-1.039916
C	-1.029574	1.854239	1.341547
C	-1.849564	-2.528795	-0.542022
C	-1.605462	2.343106	0.184219
C	-2.049224	-2.893062	1.491179
H	2.360228	-0.653425	-1.760219
H	3.271783	-1.370590	-0.457690
H	1.333868	-3.042003	-0.378600
H	0.511865	-2.118336	-1.629863
H	3.992955	0.907796	-1.106255
H	2.433718	1.564108	-0.694823
H	2.828961	1.060210	1.709677
H	4.056683	2.083090	1.014619
H	0.922037	-1.761403	1.801562
H	0.327407	0.450124	2.165714
H	5.573044	0.065282	0.769202
H	5.137757	0.404881	2.438734
H	4.350048	-0.910803	1.586200
H	-1.718685	2.173339	-1.949349
H	-1.278646	2.281459	2.302500
H	-2.011745	-2.353512	-1.594509
H	-2.486042	-3.095768	2.456163

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	1.741075
Cl2	C19	1.723463
O3	C7	1.403867
O3	H29	0.971012
N4	C9	1.441607
N4	N5	1.337399
N4	C18	1.337150
N5	C20	1.313029
N6	C20	1.344425
N6	C18	1.310499
C7	C9	1.545525
C7	C8	1.537627
C7	C11	1.536966
C8	C10	1.527909
C8	H22	1.093537
C8	H21	1.090760
C9	H23	1.091884
C9	H24	1.085860
C10	C12	1.526766
C10	H25	1.094718
C10	H26	1.093365
C11	C13	1.395899
C11	C14	1.393990
C12	C15	1.521722
C12	H28	1.093601
C12	H27	1.090799
C13	C16	1.387151
C14	C17	1.383110
C14	H30	1.079319
C15	H31	1.092255
C15	H32	1.090326
C15	H33	1.089125
C16	C19	1.381914
C16	H34	1.080624
C17	C19	1.382044
C17	H35	1.080733
C18	H36	1.079238
C20	H37	1.078468

Total SCF energy

	Value	Units
Total Energy	-1703.69155366	Eh
Nuclear Repulsion	1915.72230834	Eh
Electronic Energy	-3619.41386199	Eh
One Electron Energy	-6143.16417416	Eh
Two Electron Energy	2523.75031216	Eh
Potential Energy	-3402.65831148	Eh
Kinetic Energy	1698.96675782	Eh
Virial Ratio	2.00278098
Dispersion correction	-0.022403067	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.68690	-31.11597	0.57093
y	-9.42296	9.27130	-0.15166
z	9.70596	-10.12807	-0.42211
μ [Debye]			1.84546

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1703.69155366	Eh
Final Single Point Energy	-1703.71395673
Nuclear Repulsion	1915.72230834	Eh
Dispersion correction	-0.022403067	Eh

Report data

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