hexaconazole_CONF12_gas

Title:	hexaconazole_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208981
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_CONF12_gas
Cl	-0.055710	0.512379	-2.503510
Cl	-3.730520	3.221242	0.206201
O	1.544619	-0.492141	1.722495
N	-0.140400	-2.200077	-0.020952
N	-0.422319	-2.478599	1.256287
N	-2.165878	-2.986207	-0.047071
C	1.275970	-0.221466	0.371544
C	2.473082	0.572549	-0.173615
C	1.110336	-1.569664	-0.363901
C	3.779818	-0.187413	-0.404214
C	0.004539	0.639550	0.253864
C	4.486796	-0.735787	0.830948
C	-0.635810	0.998898	-0.933537
C	-0.562780	1.144027	1.423053
C	5.845770	-1.329020	0.486682
C	-1.778540	1.784503	-0.957737
C	-1.698234	1.933735	1.431340
C	-1.197149	-2.499309	-0.783446
C	-2.308603	2.247076	0.231588
C	-1.647060	-2.947741	1.192384
H	2.646057	1.396156	0.524611
H	2.186488	1.036014	-1.118246
H	1.926665	-2.230512	-0.068610
H	1.147739	-1.465590	-1.443554
H	3.626946	-0.995040	-1.128985
H	4.459481	0.508943	-0.905728
H	3.872376	-1.489139	1.324410
H	4.608010	0.068242	1.562051
H	0.931982	-1.183269	2.023352
H	-0.088439	0.915819	2.365569
H	6.504748	-0.584584	0.036336
H	6.346985	-1.718130	1.372808
H	5.751725	-2.152690	-0.223808
H	-2.245937	2.032056	-1.899989
H	-2.101560	2.299177	2.365150
H	-1.214649	-2.347771	-1.851519
H	-2.178888	-3.274885	2.071775

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	1.742995
Cl2	C19	1.723802
O3	C7	1.403747
O3	H29	0.971338
N4	C9	1.442004
N4	N5	1.337308
N4	C18	1.337032
N5	C20	1.313076
N6	C20	1.344210
N6	C18	1.310631
C7	C9	1.544653
C7	C11	1.540043
C7	C8	1.536468
C8	C10	1.529143
C8	H21	1.093512
C8	H22	1.090534
C9	H23	1.091013
C9	H24	1.085302
C10	C12	1.525174
C10	H25	1.095867
C10	H26	1.094701
C11	C13	1.396101
C11	C14	1.394041
C12	C15	1.522253
C12	H28	1.093466
C12	H27	1.090209
C13	C16	1.386936
C14	C17	1.383099
C14	H30	1.079544
C15	H33	1.091821
C15	H31	1.091443
C15	H32	1.089882
C16	C19	1.381823
C16	H34	1.080547
C17	C19	1.382077
C17	H35	1.080843
C18	H36	1.078911
C20	H37	1.078514

Total SCF energy

	Value	Units
Total Energy	-1703.69101820	Eh
Nuclear Repulsion	1888.00731721	Eh
Electronic Energy	-3591.69833541	Eh
One Electron Energy	-6087.70301589	Eh
Two Electron Energy	2496.00468048	Eh
Potential Energy	-3402.65641635	Eh
Kinetic Energy	1698.96539815	Eh
Virial Ratio	2.00278147
Dispersion correction	-0.021126993	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.09163	-38.31263	0.77900
y	-13.92485	13.97399	0.04914
z	7.85017	-8.13472	-0.28455
μ [Debye]			2.11172

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1703.6910182	Eh
Final Single Point Energy	-1703.71214519
Nuclear Repulsion	1888.00731721	Eh
Dispersion correction	-0.021126993	Eh

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