hexaconazole_CONF3_gas

Title:	hexaconazole_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437229
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_CONF3_gas
Cl	0.177835	0.247894	-2.485452
Cl	-2.945280	3.562312	0.242309
O	1.352646	-1.270267	1.727523
N	-0.643925	-2.516854	-0.072151
N	-0.987260	-2.788356	1.191577
N	-2.794373	-2.824364	-0.124164
C	1.169590	-0.905809	0.384753
C	2.544790	-0.461272	-0.130885
C	0.714356	-2.158918	-0.394852
C	3.127584	0.735718	0.612292
C	0.131959	0.223525	0.274236
C	4.484830	1.175664	0.068845
C	-0.353236	0.775485	-0.912239
C	-0.373123	0.777767	1.449671
C	5.595955	0.151245	0.259078
C	-1.295078	1.793923	-0.931591
C	-1.309077	1.795707	1.463288
C	-1.737493	-2.531277	-0.841421
C	-1.773115	2.298791	0.262416
C	-2.285750	-2.967184	1.112051
H	2.480296	-0.227508	-1.195450
H	3.215800	-1.320881	-0.040629
H	1.375197	-2.985323	-0.126106
H	0.775177	-2.024146	-1.470308
H	2.433346	1.577264	0.541558
H	3.221070	0.501390	1.675182
H	4.770537	2.104819	0.568051
H	4.391384	1.423799	-0.993012
H	0.601271	-1.819459	2.002828
H	-0.006029	0.405088	2.393859
H	5.694836	-0.131041	1.308650
H	5.417830	-0.761415	-0.310351
H	6.557406	0.548879	-0.066287
H	-1.648215	2.187304	-1.874021
H	-1.670970	2.191264	2.401756
H	-1.714777	-2.323375	-1.900014
H	-2.881710	-3.210987	1.977292

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	1.742236
Cl2	C19	1.723618
O3	H29	0.970551
O3	C7	1.403343
N4	N5	1.337386
N4	C18	1.337115
N4	C9	1.441243
N5	C20	1.313157
N6	C18	1.310478
N6	C20	1.344367
C7	C8	1.534494
C7	C9	1.544443
C7	C11	1.537624
C8	H22	1.094225
C8	H21	1.091835
C8	C10	1.524712
C9	H24	1.085573
C9	H23	1.091733
C10	H25	1.093238
C10	H26	1.092421
C10	C12	1.526763
C11	C14	1.394252
C11	C13	1.395635
C12	C15	1.523227
C12	H28	1.094460
C12	H27	1.092778
C13	C16	1.387320
C14	H30	1.079416
C14	C17	1.382894
C15	H31	1.091359
C15	H33	1.090121
C15	H32	1.090379
C16	C19	1.381689
C16	H34	1.080569
C17	C19	1.382215
C17	H35	1.080812
C18	H36	1.079054
C20	H37	1.078541

Total SCF energy

	Value	Units
Total Energy	-1703.69384094	Eh
Nuclear Repulsion	1892.65741504	Eh
Electronic Energy	-3596.35125597	Eh
One Electron Energy	-6097.01900091	Eh
Two Electron Energy	2500.66774493	Eh
Potential Energy	-3402.66116118	Eh
Kinetic Energy	1698.96732025	Eh
Virial Ratio	2.00278200
Dispersion correction	-0.021137949	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.74019	-33.99046	0.74973
y	-9.03334	8.96926	-0.06408
z	7.66942	-7.96469	-0.29527
μ [Debye]			2.05460

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1703.69384094	Eh
Final Single Point Energy	-1703.71497889
Nuclear Repulsion	1892.65741504	Eh
Dispersion correction	-0.021137949	Eh

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