imazalil_CONF52_gas

Title:	imazalil_CONF52_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212609
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H14Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
imazalil_CONF52_gas
Cl	0.713961	0.592308	-2.892726
Cl	3.848068	-2.363721	0.274487
O	-1.294741	1.887609	0.763506
N	-2.475782	-0.734294	0.347990
N	-3.024010	-1.618487	2.293473
C	-1.016039	1.137137	-0.383719
C	-2.243087	0.264828	-0.660329
C	0.227532	0.289556	-0.235884
C	1.058184	-0.021147	-1.305979
C	0.549206	-0.263824	1.001323
C	-2.066487	-2.041018	0.313843
C	-3.038202	-0.537625	1.567349
C	-0.368195	2.912939	1.076483
C	2.173892	-0.832506	-1.164908
C	1.653529	-1.077440	1.172890
C	2.463605	-1.353888	0.083249
C	-2.419221	-2.565756	1.521798
C	-0.205862	3.942987	-0.001053
C	-0.720429	5.162523	0.072081
H	-0.911430	1.790288	-1.258512
H	-3.121155	0.908119	-0.740365
H	-2.115824	-0.231247	-1.622662
H	-0.086975	-0.058311	1.852628
H	-1.570947	-2.464264	-0.543555
H	-3.444223	0.417645	1.861714
H	-0.753436	3.380578	1.983496
H	0.612285	2.485154	1.321401
H	2.803209	-1.051805	-2.015470
H	1.876454	-1.498559	2.142764
H	-2.273391	-3.574854	1.872813
H	0.385365	3.670782	-0.870245
H	-0.572027	5.891650	-0.712830
H	-1.308130	5.482712	0.923928

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	1.735679
Cl2	C16	1.724260
O3	C13	1.416949
O3	C6	1.398931
N4	C7	1.438436
N4	C11	1.369750
N4	C12	1.357141
N5	C17	1.363294
N5	C12	1.302198
C6	C7	1.530713
C6	C8	1.512190
C6	H20	1.096728
C7	H21	1.091436
C7	H22	1.090124
C8	C10	1.392977
C8	C9	1.389828
C9	C14	1.386726
C10	C15	1.382366
C10	H23	1.082443
C11	C17	1.363425
C11	H24	1.076953
C12	H25	1.078909
C13	C18	1.499478
C13	H27	1.097418
C13	H26	1.090766
C14	C16	1.383354
C14	H28	1.080550
C15	C16	1.385628
C15	H29	1.080598
C17	H30	1.078312
C18	C19	1.325668
C18	H31	1.085882
C19	H33	1.083308
C19	H32	1.081543

Total SCF energy

	Value	Units
Total Energy	-1647.08082985	Eh
Nuclear Repulsion	1681.97951638	Eh
Electronic Energy	-3329.06034623	Eh
One Electron Energy	-5600.07692277	Eh
Two Electron Energy	2271.01657654	Eh
Potential Energy	-3289.70486717	Eh
Kinetic Energy	1642.62403733	Eh
Virial Ratio	2.00271322
Dispersion correction	-0.018522502	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.21505	16.65333	0.43828
y	16.25258	-15.14048	1.11210
z	7.56964	-8.55330	-0.98365
μ [Debye]			3.93480

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.08082985	Eh
Final Single Point Energy	-1647.09935235
Nuclear Repulsion	1681.97951638	Eh
Dispersion correction	-0.018522502	Eh

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