hexaconazole_CONF2_gas

Title:	hexaconazole_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437230
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_CONF2_gas
Cl	0.332714	0.275180	-2.387160
Cl	-2.696041	3.664242	0.354053
O	1.215469	-1.498391	1.798027
N	-0.741528	-2.549665	-0.158300
N	-1.164120	-2.854638	1.073367
N	-2.897881	-2.752882	-0.334372
C	1.123587	-1.059038	0.468396
C	2.543181	-0.662415	0.042827
C	0.647046	-2.246452	-0.396372
C	3.146466	0.464815	0.873288
C	0.157696	0.132395	0.364300
C	4.593575	0.773576	0.498147
C	-0.236686	0.765515	-0.815420
C	-0.366435	0.665692	1.541137
C	4.768212	1.316103	-0.914616
C	-1.110357	1.843141	-0.828064
C	-1.235681	1.741008	1.561408
C	-1.791968	-2.481444	-0.982891
C	-1.609890	2.325937	0.366247
C	-2.463367	-2.967368	0.919597
H	2.539027	-0.388308	-1.012635
H	3.174795	-1.553054	0.132026
H	1.253170	-3.117750	-0.140566
H	0.767914	-2.060791	-1.458957
H	2.547121	1.372762	0.755182
H	3.100503	0.198791	1.930640
H	5.204660	-0.125270	0.626235
H	4.986045	1.504155	1.209701
H	0.420222	-2.014947	2.006181
H	-0.067856	0.228582	2.481846
H	5.803306	1.601922	-1.102017
H	4.495405	0.583808	-1.675182
H	4.148706	2.200331	-1.074681
H	-1.394046	2.299455	-1.765579
H	-1.615227	2.118146	2.500499
H	-1.703443	-2.234228	-2.029484
H	-3.115751	-3.216559	1.741542

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	1.742128
Cl2	C19	1.723639
O3	H29	0.970864
O3	C7	1.403350
N4	C18	1.337172
N4	N5	1.337384
N4	C9	1.441095
N5	C20	1.313163
N6	C18	1.310458
N6	C20	1.344338
C7	C8	1.534166
C7	C9	1.544301
C7	C11	1.537301
C8	H22	1.095505
C8	H21	1.090482
C8	C10	1.524554
C9	H23	1.091780
C9	H24	1.085434
C10	H26	1.091272
C10	C12	1.526496
C10	H25	1.094318
C11	C13	1.395750
C11	C14	1.394297
C12	H28	1.092743
C12	C15	1.523395
C12	H27	1.094420
C13	C16	1.387350
C14	C17	1.382861
C14	H30	1.079420
C15	H31	1.090060
C15	H33	1.091452
C15	H32	1.090477
C16	C19	1.381667
C16	H34	1.080572
C17	C19	1.382239
C17	H35	1.080824
C18	H36	1.079032
C20	H37	1.078561

Total SCF energy

	Value	Units
Total Energy	-1703.69404211	Eh
Nuclear Repulsion	1899.51780815	Eh
Electronic Energy	-3603.21185026	Eh
One Electron Energy	-6110.73801173	Eh
Two Electron Energy	2507.52616147	Eh
Potential Energy	-3402.66262693	Eh
Kinetic Energy	1698.96858482	Eh
Virial Ratio	2.00278137
Dispersion correction	-0.021357827	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.93659	-31.16671	0.76988
y	-8.05705	7.95270	-0.10435
z	5.67430	-5.92487	-0.25057
μ [Debye]			2.07493

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1703.69404211	Eh
Final Single Point Energy	-1703.71539994
Nuclear Repulsion	1899.51780815	Eh
Dispersion correction	-0.021357827	Eh

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