azaconazole_CONF10_water

Title:	azaconazole_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438766
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H11Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

30
azaconazole_CONF10_water
Cl	0.139722	-0.974735	-2.653153
Cl	4.551266	-0.632106	0.305964
O	-2.024044	-1.582263	-0.757626
O	-1.983746	-0.664878	1.296648
N	-1.484556	1.932554	0.145117
N	-2.164600	2.397756	1.195927
N	-0.211006	3.482218	0.984758
C	-1.478669	-0.532221	0.002492
C	-1.941964	0.802291	-0.620341
C	0.037898	-0.605277	0.058392
C	-3.002561	-2.259471	0.026860
C	-3.243774	-1.306372	1.178267
C	0.828419	-0.780837	-1.076408
C	0.697441	-0.420797	1.270619
C	2.213525	-0.794509	-1.008722
C	2.078290	-0.426973	1.365726
C	-0.323119	2.580490	0.041838
C	2.826582	-0.618915	0.218347
C	-1.366207	3.323621	1.656888
H	-3.029955	0.838333	-0.669035
H	-1.573009	0.901770	-1.639503
H	-2.609718	-3.219428	0.369716
H	-3.893453	-2.435768	-0.573702
H	-4.039173	-0.586668	0.960377
H	-3.472815	-1.804754	2.118064
H	0.127648	-0.265377	2.174819
H	2.800302	-0.937947	-1.904782
H	2.555354	-0.279664	2.324037
H	0.394703	2.379993	-0.737440
H	-1.630505	3.916814	2.517741

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	1.731481
Cl2	C18	1.726958
O3	C11	1.425316
O3	C8	1.406343
O4	C12	1.418873
O4	C8	1.395543
N5	N6	1.335318
N5	C9	1.439667
N5	C17	1.333950
N6	C19	1.306577
N7	C19	1.345883
N7	C17	1.309496
C8	C9	1.543854
C8	C10	1.519354
C9	H21	1.088446
C9	H20	1.089676
C10	C13	1.394100
C10	C14	1.392309
C11	H22	1.092425
C11	H23	1.088781
C11	C12	1.514041
C12	H24	1.094582
C12	H25	1.088146
C13	C15	1.386826
C14	C16	1.384134
C14	H26	1.079999
C15	C18	1.382885
C15	H27	1.080650
C16	H28	1.080579
C16	C18	1.383207
C17	H29	1.078305
C19	H30	1.078332

Solvation input


CPCM Dielectric	-0.02770060Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1699.07738209	Eh
Nuclear Repulsion	1752.53773882	Eh
Electronic Energy	-3451.61512091	Eh
One Electron Energy	-5815.23975443	Eh
Two Electron Energy	2363.62463353	Eh
Potential Energy	-3393.68614024	Eh
Kinetic Energy	1694.60875815	Eh
Virial Ratio	2.00263696
Dispersion correction	-0.016998635	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.89776	18.56674	-1.33102
y	0.70141	-2.03517	-1.33375
z	7.79664	-8.04396	-0.24732
μ [Debye]			4.83054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1699.07738209	Eh
Final Single Point Energy	-1699.09438072
CPCM Dielectric	-0.0277006	Eh
Nuclear Repulsion	1752.53773882	Eh
Dispersion correction	-0.016998635	Eh

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