imazalil_CONF16_gas

Title:	imazalil_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437178
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_CONF16_gas
Cl	0.691643	-1.098157	-2.212227
Cl	5.279885	-0.899920	0.529934
O	-0.985981	1.368299	1.030033
N	-2.810740	-0.801973	0.460705
N	-4.910581	-0.239145	0.831713
C	-0.620449	0.307677	0.192450
C	-1.392039	-0.927277	0.657545
C	0.864359	0.016242	0.256677
C	1.540988	-0.621103	-0.778246
C	1.600446	0.343449	1.390964
C	-3.490517	-1.043551	-0.702774
C	-3.714469	-0.310736	1.342793
C	-0.670117	2.643980	0.524244
C	2.894791	-0.908598	-0.708786
C	2.953172	0.069186	1.489935
C	3.593813	-0.554745	0.432011
C	-4.784389	-0.693526	-0.447054
C	-1.618384	3.159251	-0.516055
C	-2.829810	2.689080	-0.776590
H	-0.902527	0.522645	-0.846516
H	-1.037663	-1.806826	0.119350
H	-1.194301	-1.099726	1.717338
H	1.100523	0.833778	2.215772
H	-3.003586	-1.437359	-1.579341
H	-3.435568	-0.023176	2.345001
H	-0.672611	3.322718	1.382631
H	0.353655	2.667428	0.125135
H	3.393159	-1.399397	-1.532490
H	3.503762	0.338347	2.380150
H	-5.629751	-0.751846	-1.114041
H	-1.247737	4.014754	-1.072976
H	-3.443940	3.143241	-1.541546
H	-3.267083	1.854442	-0.246068

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	1.733571
Cl2	C16	1.723825
O3	C6	1.400028
O3	C13	1.408174
N4	C12	1.355035
N4	C7	1.437762
N4	C11	1.368992
N5	C12	1.302694
N5	C17	1.362950
C6	H20	1.097829
C6	C8	1.514501
C6	C7	1.528652
C7	H21	1.090341
C7	H22	1.091788
C8	C9	1.391079
C8	C10	1.391221
C9	C14	1.385735
C10	H23	1.081968
C10	C15	1.383793
C11	H24	1.077291
C11	C17	1.364557
C12	H25	1.079304
C13	H26	1.094312
C13	H27	1.099066
C13	C18	1.498978
C14	H28	1.080621
C14	C16	1.383930
C15	C16	1.385249
C15	H29	1.080777
C17	H30	1.078383
C18	C19	1.325327
C18	H31	1.086014
C19	H32	1.081007
C19	H33	1.081333

Total SCF energy

	Value	Units
Total Energy	-1647.08479069	Eh
Nuclear Repulsion	1654.06163045	Eh
Electronic Energy	-3301.14642114	Eh
One Electron Energy	-5544.06150610	Eh
Two Electron Energy	2242.91508496	Eh
Potential Energy	-3289.69766787	Eh
Kinetic Energy	1642.61287717	Eh
Virial Ratio	2.00272244
Dispersion correction	-0.018218566	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.74096	24.18493	1.44397
y	12.35854	-12.19883	0.15971
z	4.28911	-4.40399	-0.11488
μ [Debye]			3.70419

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.08479069	Eh
Final Single Point Energy	-1647.10300926
Nuclear Repulsion	1654.06163045	Eh
Dispersion correction	-0.018218566	Eh

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