imazalil_CONF5_gas

Title:	imazalil_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437164
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H14Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
imazalil_CONF5_gas
Cl	0.527532	0.623971	-2.837347
Cl	3.826168	-2.312653	0.178335
O	-1.344148	1.856241	0.938834
N	-2.480873	-0.772706	0.370282
N	-2.960820	-1.810616	2.257080
C	-1.073332	1.173335	-0.254665
C	-2.292222	0.302150	-0.567241
C	0.178329	0.330165	-0.159439
C	0.956579	0.020059	-1.268503
C	0.557440	-0.224426	1.060010
C	-2.036512	-2.060740	0.233071
C	-3.020327	-0.680916	1.612105
C	-0.465494	2.930007	1.218530
C	2.079407	-0.788442	-1.180471
C	1.670720	-1.035617	1.178963
C	2.429590	-1.308761	0.052726
C	-2.346936	-2.681395	1.406680
C	-0.599085	4.052984	0.237400
C	0.405048	4.515971	-0.494328
H	-0.970941	1.881380	-1.086914
H	-3.183884	0.931449	-0.579899
H	-2.180649	-0.120177	-1.565826
H	-0.041129	-0.022592	1.938664
H	-1.549201	-2.406972	-0.662845
H	-3.444958	0.238354	1.984542
H	-0.737472	3.270885	2.219811
H	0.578032	2.593950	1.261988
H	2.667517	-1.006963	-2.060208
H	1.939292	-1.458696	2.136404
H	-2.164665	-3.708261	1.680770
H	-1.585217	4.498347	0.146318
H	0.277863	5.343606	-1.178718
H	1.398457	4.087963	-0.432537

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	C9	1.734953
Cl2	C16	1.724531
O3	C6	1.401478
O3	C13	1.415357
N4	C11	1.369421
N4	C12	1.357041
N4	C7	1.438699
N5	C17	1.363191
N5	C12	1.302212
C6	C7	1.530477
C6	H20	1.097474
C6	C8	1.512170
C7	H21	1.091439
C7	H22	1.089945
C8	C9	1.389914
C8	C10	1.392247
C9	C14	1.386422
C10	C15	1.382596
C10	H23	1.082153
C11	C17	1.363427
C11	H24	1.077040
C12	H25	1.078925
C13	C18	1.497177
C13	H27	1.097164
C13	H26	1.092123
C14	H28	1.080538
C14	C16	1.383523
C15	H29	1.080657
C15	C16	1.385244
C17	H30	1.078333
C18	C19	1.325921
C18	H31	1.085864
C19	H33	1.083453
C19	H32	1.081455

Total SCF energy

	Value	Units
Total Energy	-1647.08391245	Eh
Nuclear Repulsion	1691.82688664	Eh
Electronic Energy	-3338.91079909	Eh
One Electron Energy	-5619.88160766	Eh
Two Electron Energy	2280.97080857	Eh
Potential Energy	-3289.71032971	Eh
Kinetic Energy	1642.62641726	Eh
Virial Ratio	2.00271364
Dispersion correction	-0.018922311	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.50459	14.91261	0.40802
y	15.44218	-14.17031	1.27186
z	7.22319	-8.17714	-0.95395
μ [Debye]			4.17206

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.08391245	Eh
Final Single Point Energy	-1647.10283476
Nuclear Repulsion	1691.82688664	Eh
Dispersion correction	-0.018922311	Eh

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