imazalil_CONF25_octanol

Title:	imazalil_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212564
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_CONF25_octanol
Cl	0.715995	0.403060	-2.788183
Cl	3.721966	-2.767875	0.297354
O	-0.901296	1.907568	1.025661
N	-2.343476	-0.546598	0.261284
N	-3.034240	-1.594866	2.072241
C	-0.727433	1.267008	-0.211119
C	-2.012046	0.537450	-0.629940
C	0.421708	0.298407	-0.087583
C	1.111418	-0.174431	-1.199697
C	0.788480	-0.216336	1.152773
C	-1.986921	-1.858538	0.111288
C	-2.959424	-0.442625	1.459931
C	-1.483920	3.197944	0.955919
C	2.128024	-1.111684	-1.099865
C	1.796945	-1.154607	1.285943
C	2.459312	-1.595502	0.153244
C	-2.426365	-2.489050	1.237379
C	-0.547349	4.205055	0.367546
C	-0.845211	4.971023	-0.673988
H	-0.504003	1.998360	-0.998339
H	-2.845772	1.240627	-0.660854
H	-1.907508	0.140540	-1.638773
H	0.277841	0.118360	2.044437
H	-1.471620	-2.219849	-0.763410
H	-3.348165	0.495423	1.825552
H	-2.431918	3.189350	0.403472
H	-1.721337	3.463114	1.988820
H	2.648742	-1.453416	-1.983431
H	2.055841	-1.536129	2.263853
H	-2.340049	-3.535699	1.485393
H	0.420798	4.299312	0.851231
H	-0.148035	5.706429	-1.055118
H	-1.801244	4.900464	-1.180849

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	1.735841
Cl2	C16	1.729023
O3	C13	1.417528
O3	C6	1.403628
N4	C7	1.441973
N4	C11	1.367778
N4	C12	1.351650
N5	C17	1.366042
N5	C12	1.306974
C6	C7	1.535544
C6	C8	1.507970
C6	H20	1.097503
C7	H21	1.091106
C7	H22	1.089133
C8	C10	1.392108
C8	C9	1.391428
C9	C14	1.386325
C10	C15	1.383867
C10	H23	1.080666
C11	C17	1.363355
C11	H24	1.077579
C12	H25	1.079228
C13	C18	1.495868
C13	H26	1.097256
C13	H27	1.092505
C14	C16	1.383515
C14	H28	1.081026
C15	C16	1.384242
C15	H29	1.081154
C17	H30	1.079090
C18	C19	1.326734
C18	H31	1.086344
C19	H33	1.084383
C19	H32	1.082653

Solvation input


CPCM Dielectric	-0.02390695Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1647.10471304	Eh
Nuclear Repulsion	1680.18109162	Eh
Electronic Energy	-3327.28580466	Eh
One Electron Energy	-5596.72951124	Eh
Two Electron Energy	2269.44370658	Eh
Potential Energy	-3289.70165536	Eh
Kinetic Energy	1642.59694232	Eh
Virial Ratio	2.00274430
Dispersion correction	-0.018403470	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.40847	18.40278	-0.00569
y	18.99729	-17.10906	1.88823
z	5.88934	-7.33872	-1.44938
μ [Debye]			6.05042

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.10471304	Eh
Final Single Point Energy	-1647.12311651
CPCM Dielectric	-0.02390695	Eh
Nuclear Repulsion	1680.18109162	Eh
Dispersion correction	-0.018403470	Eh

Report data

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