azaconazole_CONF10_gas

Title:	azaconazole_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210723
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C12H11Cl2N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

30
azaconazole_CONF10_gas
Cl	0.031673	-0.745779	-2.605063
Cl	4.131348	-0.961287	0.787260
O	-2.370930	-1.208042	-0.948939
O	-2.476349	-0.442929	1.129538
N	-1.396097	2.160497	0.031775
N	-1.759526	2.602736	1.238549
N	0.159076	3.570635	0.593586
C	-1.812912	-0.269655	-0.085066
C	-2.124394	1.124327	-0.642877
C	-0.307861	-0.472468	0.096821
C	-2.605578	-2.363936	-0.177352
C	-2.798548	-1.814598	1.246930
C	0.571567	-0.695017	-0.960529
C	0.242913	-0.370359	1.371102
C	1.934340	-0.850232	-0.755234
C	1.599298	-0.514974	1.601473
C	-0.242430	2.741474	-0.332704
C	2.438647	-0.765091	0.530199
C	-0.802517	3.447562	1.533225
H	-3.192734	1.317648	-0.552145
H	-1.858039	1.152732	-1.698652
H	-1.757602	-3.054634	-0.230517
H	-3.486785	-2.870124	-0.571232
H	-3.826592	-1.896467	1.602486
H	-2.144673	-2.317941	1.965310
H	-0.409438	-0.156241	2.206049
H	2.592681	-1.029393	-1.593257
H	1.997482	-0.426344	2.602129
H	0.252553	2.532006	-1.268918
H	-0.800408	4.002770	2.457921

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	1.731633
Cl2	C18	1.723314
O3	C11	1.409431
O3	C8	1.392204
O4	C12	1.413884
O4	C8	1.394789
N5	C9	1.434998
N5	C17	1.342135
N5	N6	1.335649
N6	C19	1.310126
N7	C19	1.350085
N7	C17	1.306418
C8	C9	1.533414
C8	C10	1.529508
C9	H20	1.089475
C9	H21	1.089226
C10	C13	1.393166
C10	C14	1.391966
C11	C12	1.538697
C11	H22	1.094967
C11	H23	1.089905
C12	H25	1.094064
C12	H24	1.090870
C13	C15	1.386863
C14	C16	1.383389
C14	H26	1.080993
C15	C18	1.383442
C15	H27	1.080645
C16	C18	1.383724
C16	H28	1.080610
C17	H29	1.079528
C19	H30	1.078575

Total SCF energy

	Value	Units
Total Energy	-1699.05874420	Eh
Nuclear Repulsion	1769.83692498	Eh
Electronic Energy	-3468.89566918	Eh
One Electron Energy	-5849.37153070	Eh
Two Electron Energy	2380.47586152	Eh
Potential Energy	-3393.65727608	Eh
Kinetic Energy	1694.59853188	Eh
Virial Ratio	2.00263202
Dispersion correction	-0.017735626	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.71959	16.06973	-0.64986
y	-0.70846	-0.64886	-1.35731
z	6.79507	-6.88314	-0.08807
μ [Debye]			3.83161

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1699.0587442	Eh
Nuclear Repulsion	1769.83692498	Eh
Dispersion correction	-0.017735626	Eh

Report data

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