azaconazole_CONF11_gas

Title:	azaconazole_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466194
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_CONF11_gas
Cl	-1.263098	1.133949	1.792026
Cl	-5.107208	-1.191914	-1.066728
O	1.175391	-0.441068	1.196505
O	1.541410	-1.196835	-0.847034
N	2.571298	1.381386	-0.308638
N	2.924924	2.200840	0.690104
N	4.680585	1.288344	-0.215728
C	0.776090	-0.273769	-0.119301
C	1.167975	1.125502	-0.595242
C	-0.714598	-0.491017	-0.335646
C	1.290459	-1.839778	1.378913
C	1.721530	-2.338077	-0.011094
C	-1.685606	0.094146	0.478879
C	-1.152444	-1.280101	-1.395908
C	-3.036343	-0.120179	0.258132
C	-2.495925	-1.505735	-1.633513
C	3.618183	0.815111	-0.863638
C	-3.435370	-0.925519	-0.796327
C	4.213533	2.141300	0.738780
H	0.598740	1.895297	-0.080133
H	0.994913	1.217137	-1.666939
H	0.336083	-2.276063	1.685623
H	2.024697	-2.027389	2.160509
H	2.769678	-2.637431	-0.055818
H	1.109693	-3.173309	-0.357507
H	-0.428254	-1.733638	-2.058401
H	-3.770290	0.339399	0.904929
H	-2.808912	-2.126726	-2.460701
H	3.617828	0.117193	-1.683952
H	4.836876	2.685362	1.428964
H	5.645436	1.059682	-0.410497

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	1.727443
Cl2	C18	1.714388
O3	C11	1.415240
O3	C8	1.385199
O4	C12	1.426069
O4	C8	1.402626
N5	C17	1.313263
N5	C9	1.454969
N5	N6	1.339418
N6	C19	1.290902
N7	C17	1.331328
N7	C19	1.362629
N7	H31	1.010524
C8	C10	1.521891
C8	C9	1.529069
C9	H21	1.089441
C9	H20	1.087175
C10	C13	1.395967
C10	C14	1.392307
C11	C12	1.538260
C11	H23	1.088667
C11	H22	1.093275
C12	H25	1.091769
C12	H24	1.090975
C13	C15	1.385336
C14	C16	1.382862
C14	H26	1.081223
C15	H27	1.080850
C15	C18	1.385525
C16	H28	1.080662
C16	C18	1.385672
C17	H29	1.077035
C19	H30	1.077457

Total SCF energy

	Value	Units
Total Energy	-1699.43781736	Eh
Nuclear Repulsion	1746.03863759	Eh
Electronic Energy	-3445.47645494	Eh
One Electron Energy	-5782.39891495	Eh
Two Electron Energy	2336.92246001	Eh
Potential Energy	-3394.40254378	Eh
Kinetic Energy	1694.96472643	Eh
Virial Ratio	2.00263905

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	23.26771	-17.04429	6.22342
y	-5.53920	6.17014	0.63094
z	-3.29303	2.41241	-0.88062
μ [Debye]			16.05656

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1699.43781736	Eh
Dispersion correction	-0.01672468	Eh
Final Single Point Energy	-1699.45454204	Eh
Nuclear Repulsion	1746.03863759	Eh

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