azaconazole_CONF15_octanol

Title:	azaconazole_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466202
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C12H12Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
azaconazole_CONF15_octanol
Cl	-0.258509	-0.150487	-2.835142
Cl	-4.517036	0.852466	0.195915
O	1.561905	-1.636644	1.003223
O	1.448980	-1.933394	-1.227833
N	2.024920	1.156538	0.620613
N	2.779690	1.058796	1.727219
N	1.387812	2.721254	1.884305
C	1.213791	-1.019875	-0.198836
C	2.142736	0.188627	-0.449653
C	-0.243782	-0.582561	-0.129294
C	2.288048	-2.822186	0.700259
C	1.712812	-3.203673	-0.643352
C	-0.960084	-0.167322	-1.252049
C	-0.897184	-0.529017	1.099196
C	-2.273008	0.269024	-1.160433
C	-2.205378	-0.091211	1.218441
C	1.175134	2.155181	0.705553
C	-2.884913	0.303210	0.079872
C	2.382615	2.025140	2.487999
H	1.910940	0.690078	-1.387036
H	3.181237	-0.137311	-0.484313
H	2.103615	-3.556505	1.482934
H	3.362600	-2.621454	0.646580
H	2.409258	-3.746168	-1.281031
H	0.791943	-3.786379	-0.543594
H	-0.378540	-0.838517	1.995466
H	-2.807354	0.578365	-2.048247
H	-2.681771	-0.063222	2.188661
H	0.455316	2.455006	-0.039194
H	2.777200	2.260720	3.462190
H	0.901777	3.531403	2.252112

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C13	1.731668
Cl2	C18	1.725970
O3	C8	1.395182
O3	C11	1.422878
O4	C8	1.395946
O4	C12	1.422967
N5	N6	1.343059
N5	C9	1.447827
N5	C17	1.314016
N6	C19	1.292391
N7	C19	1.355970
N7	H31	1.013831
N7	C17	1.324812
C8	C9	1.544773
C8	C10	1.523351
C9	H21	1.089000
C9	H20	1.088058
C10	C14	1.392476
C10	C13	1.395024
C11	H23	1.094457
C11	H22	1.088954
C11	C12	1.510536
C12	H24	1.089024
C12	H25	1.094302
C13	C15	1.386564
C14	H26	1.080778
C14	C16	1.384653
C15	C18	1.383457
C15	H27	1.081402
C16	H28	1.081231
C16	C18	1.383356
C17	H29	1.078277
C19	H30	1.077146

Solvation input


CPCM Dielectric	-0.10333131Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1699.53299986	Eh
Nuclear Repulsion	1772.78915961	Eh
Electronic Energy	-3472.32215947	Eh
One Electron Energy	-5835.02650630	Eh
Two Electron Energy	2362.70434683	Eh
Potential Energy	-3394.46941122	Eh
Kinetic Energy	1694.93641136	Eh
Virial Ratio	2.00271195

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	17.90997	-14.99471	2.91526
y	-5.58933	8.87230	3.28298
z	9.48005	-6.72602	2.75403
μ [Debye]			13.17362

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1699.53299986	Eh
Dispersion correction	-0.01748212	Eh
Final Single Point Energy	-1699.55048197	Eh
CPCM Dielectric	-0.10333131	Eh
Nuclear Repulsion	1772.78915961	Eh

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