hexaconazole_CONF1_water

Title:	hexaconazole_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208951
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_CONF1_water
Cl	0.154694	0.120534	-2.497185
Cl	-2.722668	3.560562	0.346823
O	1.355321	-1.509914	1.660272
N	-0.793487	-2.575472	-0.102502
N	-1.154260	-2.779788	1.170000
N	-2.966543	-2.512397	-0.116571
C	1.147619	-1.123550	0.320008
C	2.526919	-0.754563	-0.236480
C	0.590005	-2.342516	-0.445267
C	3.192941	0.416449	0.474932
C	0.172831	0.063281	0.259514
C	4.587809	0.699194	-0.068594
C	-0.310819	0.656629	-0.908604
C	-0.277466	0.622724	1.454839
C	5.256993	1.870330	0.633636
C	-1.197520	1.723911	-0.893018
C	-1.158022	1.688903	1.505483
C	-1.882130	-2.398845	-0.847627
C	-1.617887	2.232044	0.321097
C	-2.461447	-2.736304	1.107862
H	2.446629	-0.532372	-1.301289
H	3.162340	-1.642857	-0.159606
H	1.181623	-3.220159	-0.183543
H	0.648326	-2.226513	-1.522592
H	2.578947	1.315613	0.363863
H	3.258302	0.218717	1.547675
H	4.527992	0.901380	-1.142282
H	5.208835	-0.195222	0.038170
H	0.556079	-1.961377	1.974736
H	0.080533	0.223266	2.391514
H	5.361587	1.682695	1.703924
H	6.253964	2.061443	0.234761
H	4.675288	2.786725	0.517468
H	-1.550767	2.149749	-1.821550
H	-1.472798	2.084356	2.460856
H	-1.843971	-2.217467	-1.909829
H	-3.073155	-2.873689	1.985341

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	1.740026
Cl2	C19	1.728052
O3	C7	1.410222
O3	H29	0.970306
N4	C9	1.444232
N4	N5	1.338344
N4	C18	1.330997
N5	C20	1.309385
N6	C20	1.343314
N6	C18	1.312741
C7	C9	1.543521
C7	C11	1.537023
C7	C8	1.532416
C8	C10	1.523470
C8	H22	1.094868
C8	H21	1.090703
C9	H23	1.090307
C9	H24	1.085121
C10	C12	1.523490
C10	H25	1.094450
C10	H26	1.092771
C11	C13	1.396595
C11	C14	1.394470
C12	C15	1.520689
C12	H27	1.094195
C12	H28	1.094099
C13	C16	1.387650
C14	C17	1.383720
C14	H30	1.079393
C15	H31	1.091633
C15	H33	1.091630
C15	H32	1.090677
C16	C19	1.381659
C16	H34	1.080876
C17	C19	1.381755
C17	H35	1.080835
C18	H36	1.078252
C20	H37	1.078439

Solvation input


CPCM Dielectric	-0.02234848Eh
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	-1703.70710220	Eh
Nuclear Repulsion	1898.87000895	Eh
Electronic Energy	-3602.57711114	Eh
One Electron Energy	-6109.53783868	Eh
Two Electron Energy	2506.96072754	Eh
Potential Energy	-3402.69822763	Eh
Kinetic Energy	1698.99112543	Eh
Virial Ratio	2.00277575
Dispersion correction	-0.021228486	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.58831	-32.53956	1.04875
y	-6.45199	6.10941	-0.34257
z	7.73007	-8.32066	-0.59059
μ [Debye]			3.18083

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1703.7071022	Eh
Final Single Point Energy	-1703.72833068
CPCM Dielectric	-0.02234848	Eh
Nuclear Repulsion	1898.87000895	Eh
Dispersion correction	-0.021228486	Eh

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