hexaconazole_CONF30_water

Title:	hexaconazole_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208939
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_CONF30_water
Cl	0.816675	0.614721	-2.214563
Cl	-2.852810	3.483052	0.331378
O	1.148421	-1.589534	1.832628
N	-0.770158	-2.520931	-0.119317
N	-1.711518	-2.016635	-0.923499
N	-2.650500	-2.980250	0.871632
C	1.143291	-1.087106	0.512421
C	2.585743	-0.757685	0.098597
C	0.628476	-2.252381	-0.347258
C	3.177331	0.464481	0.792198
C	0.169706	0.095794	0.411636
C	4.587368	0.794501	0.308633
C	-0.034798	0.880662	-0.725147
C	-0.635037	0.396428	1.510218
C	4.642503	1.258989	-1.140416
C	-0.952734	1.919949	-0.757310
C	-1.563570	1.423197	1.508897
C	-1.344950	-3.075793	0.949024
C	-1.710414	2.186648	0.367542
C	-2.813628	-2.320686	-0.290948
H	2.647682	-0.639266	-0.980121
H	3.191944	-1.637282	0.336447
H	1.207674	-3.147878	-0.120782
H	0.750995	-2.043337	-1.406100
H	2.537460	1.337549	0.631496
H	3.209592	0.302876	1.874256
H	5.235092	-0.076925	0.443317
H	4.999549	1.578701	0.948049
H	1.559143	-0.942355	2.418067
H	-0.548615	-0.194516	2.409455
H	3.990042	2.119181	-1.301794
H	5.654428	1.556281	-1.417973
H	4.335344	0.480098	-1.839136
H	-1.075760	2.507763	-1.656084
H	-2.159169	1.614377	2.390386
H	-0.787788	-3.553244	1.738014
H	-3.781580	-2.062695	-0.691236

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	1.736114
Cl2	C19	1.728305
O3	C7	1.412589
O3	H29	0.964506
N4	C9	1.442308
N4	N5	1.336855
N4	C18	1.334020
N5	C20	1.306604
N6	C20	1.346561
N6	C18	1.311327
C7	C9	1.536863
C7	C8	1.536371
C7	C11	1.535343
C8	C10	1.524713
C8	H22	1.094415
C8	H21	1.086965
C9	H23	1.090264
C9	H24	1.086212
C10	C12	1.526746
C10	H26	1.094535
C10	H25	1.094307
C11	C13	1.396465
C11	C14	1.394588
C12	C15	1.522673
C12	H27	1.094107
C12	H28	1.092573
C13	C16	1.386996
C14	C17	1.384352
C14	H30	1.079496
C15	H31	1.091640
C15	H32	1.090602
C15	H33	1.090517
C16	C19	1.382208
C16	H34	1.080951
C17	C19	1.380982
C17	H35	1.080884
C18	H36	1.077448
C20	H37	1.078759

Solvation input


CPCM Dielectric	-0.02798691Eh
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	-1703.70415545	Eh
Nuclear Repulsion	1911.10249644	Eh
Electronic Energy	-3614.80665189	Eh
One Electron Energy	-6134.35226550	Eh
Two Electron Energy	2519.54561361	Eh
Potential Energy	-3402.69438013	Eh
Kinetic Energy	1698.99022468	Eh
Virial Ratio	2.00277455
Dispersion correction	-0.022192141	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.76681	-29.37752	2.38929
y	-8.65141	8.78168	0.13027
z	5.99602	-5.24080	0.75522
μ [Debye]			6.37786

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1703.70415545	Eh
Final Single Point Energy	-1703.72634759
CPCM Dielectric	-0.02798691	Eh
Nuclear Repulsion	1911.10249644	Eh
Dispersion correction	-0.022192141	Eh

Report data

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