hexaconazole_CONF13_gas

Title:	hexaconazole_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437232
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_CONF13_gas
Cl	0.057631	0.706914	-2.217651
Cl	-1.747419	5.048901	0.247092
O	-0.115772	-1.036262	2.035552
N	-0.716862	-3.026608	-0.067737
N	-0.515087	-3.666556	1.088962
N	-0.155276	-5.050767	-0.629499
C	-0.031677	-0.755546	0.661450
C	1.405266	-1.027080	0.175081
C	-1.064821	-1.624646	-0.092137
C	2.426247	-0.029109	0.707047
C	-0.449336	0.706886	0.494720
C	3.866826	-0.415009	0.384252
C	-0.445654	1.413865	-0.709367
C	-0.879005	1.414737	1.617405
C	4.181901	-0.432294	-1.106093
C	-0.843827	2.740311	-0.793652
C	-1.276906	2.738428	1.562400
C	-0.490985	-3.867831	-1.082315
C	-1.258374	3.398731	0.348278
C	-0.179827	-4.876421	0.703362
H	1.444168	-1.062843	-0.913145
H	1.682580	-2.030056	0.516733
H	-1.142260	-1.336555	-1.137834
H	-2.045258	-1.490410	0.368870
H	2.226382	0.964586	0.294993
H	2.309271	0.058441	1.789690
H	4.090372	-1.394111	0.818830
H	4.534766	0.292435	0.881795
H	-0.107940	-1.999359	2.145650
H	-0.896276	0.909763	2.570332
H	5.243942	-0.602810	-1.283192
H	3.639024	-1.218097	-1.632448
H	3.917798	0.517731	-1.574173
H	-0.825483	3.250673	-1.745885
H	-1.598021	3.247676	2.460090
H	-0.587106	-3.580158	-2.118009
H	0.052778	-5.656012	1.411465

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	1.740114
Cl2	C19	1.724084
O3	C7	1.405002
O3	H29	0.969401
N4	N5	1.337236
N4	C9	1.444704
N4	C18	1.337178
N5	C20	1.313339
N6	C18	1.310374
N6	C20	1.344440
C7	C8	1.541133
C7	C11	1.530015
C7	C9	1.546161
C8	H22	1.095258
C8	H21	1.089508
C8	C10	1.523593
C9	H23	1.087417
C9	H24	1.091698
C10	C12	1.525904
C10	H26	1.092458
C10	H25	1.094150
C11	C14	1.395023
C11	C13	1.396302
C12	H28	1.092781
C12	C15	1.523384
C12	H27	1.094290
C13	C16	1.387481
C14	H30	1.078595
C14	C17	1.383296
C15	H31	1.090124
C15	H33	1.091511
C15	H32	1.090528
C16	C19	1.381800
C16	H34	1.080534
C17	C19	1.382185
C17	H35	1.080877
C18	H36	1.079193
C20	H37	1.078553

Total SCF energy

	Value	Units
Total Energy	-1703.69315481	Eh
Nuclear Repulsion	1858.69378779	Eh
Electronic Energy	-3562.38694260	Eh
One Electron Energy	-6029.01432284	Eh
Two Electron Energy	2466.62738023	Eh
Potential Energy	-3402.65447142	Eh
Kinetic Energy	1698.96131661	Eh
Virial Ratio	2.00278514
Dispersion correction	-0.020494964	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.82013	-22.91325	-0.09312
y	-18.43189	18.59932	0.16743
z	5.11987	-5.27868	-0.15881
μ [Debye]			0.63252

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1703.69315481	Eh
Final Single Point Energy	-1703.71364977
Nuclear Repulsion	1858.69378779	Eh
Dispersion correction	-0.020494964	Eh

Report data

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