imazalil_CONF18_gas

Title:	imazalil_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437177
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_CONF18_gas
Cl	0.807049	-1.194952	-2.109858
Cl	5.246915	-0.799708	0.846844
O	-1.051832	1.433208	0.895114
N	-2.833964	-0.786042	0.399083
N	-4.747137	-0.912267	-0.693424
C	-0.637647	0.324710	0.145786
C	-1.421091	-0.889164	0.646774
C	0.844414	0.053261	0.300346
C	1.577883	-0.631669	-0.663249
C	1.518401	0.448573	1.451473
C	-3.771413	-0.173317	1.184683
C	-3.478717	-1.203911	-0.719014
C	-0.720278	2.677229	0.323983
C	2.928759	-0.900100	-0.509187
C	2.866382	0.194444	1.633884
C	3.565411	-0.478227	0.644959
C	-4.943731	-0.268001	0.491867
C	-1.598313	3.103027	-0.814373
C	-2.770554	2.579020	-1.142872
H	-0.869800	0.470138	-0.916829
H	-1.048091	-1.787279	0.153707
H	-1.250857	-1.018454	1.717095
H	0.971908	0.977169	2.221363
H	-3.524927	0.269491	2.134098
H	-2.962618	-1.723042	-1.513754
H	-0.793374	3.413033	1.130763
H	0.328865	2.693066	-0.003409
H	3.472826	-1.429140	-1.278633
H	3.368586	0.516126	2.535294
H	-5.917343	0.089873	0.786854
H	-1.205536	3.936019	-1.390084
H	-3.331669	2.966515	-1.981716
H	-3.223330	1.760685	-0.599060

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	1.733249
Cl2	C16	1.723822
O3	C6	1.400646
O3	C13	1.408441
N4	C12	1.356636
N4	C7	1.438122
N4	C11	1.367995
N5	C17	1.363320
N5	C12	1.301768
C6	H20	1.097358
C6	C8	1.514621
C6	C7	1.529138
C7	H21	1.090346
C7	H22	1.091459
C8	C9	1.391266
C8	C10	1.391267
C9	C14	1.385877
C10	H23	1.082035
C10	C15	1.383802
C11	C17	1.365023
C11	H24	1.076208
C12	H25	1.080494
C13	H26	1.094369
C13	H27	1.099153
C13	C18	1.499368
C14	H28	1.080712
C14	C16	1.383964
C15	C16	1.385316
C15	H29	1.080846
C17	H30	1.078430
C18	C19	1.325384
C18	H31	1.086091
C19	H32	1.081047
C19	H33	1.081855

Total SCF energy

	Value	Units
Total Energy	-1647.08445627	Eh
Nuclear Repulsion	1653.59997474	Eh
Electronic Energy	-3300.68443100	Eh
One Electron Energy	-5543.14102153	Eh
Two Electron Energy	2242.45659053	Eh
Potential Energy	-3289.69256312	Eh
Kinetic Energy	1642.60810685	Eh
Virial Ratio	2.00272515
Dispersion correction	-0.018173828	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.28402	24.61764	1.33362
y	13.21489	-12.64670	0.56819
z	4.37021	-3.64941	0.72080
μ [Debye]			4.11500

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.08445627	Eh
Final Single Point Energy	-1647.1026301
Nuclear Repulsion	1653.59997474	Eh
Dispersion correction	-0.018173828	Eh

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