imazalil_CONF1_water

Title:	imazalil_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212516
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_CONF1_water
Cl	-0.449829	-0.199830	-2.162651
Cl	4.048224	-1.722604	0.279782
O	-1.049143	2.500936	1.141702
N	-2.428334	-0.854767	0.788815
N	-2.100425	-2.983971	0.314935
C	-1.188148	1.257950	0.496906
C	-2.192186	0.458596	1.335624
C	0.129092	0.522484	0.393754
C	0.532369	-0.176572	-0.737308
C	0.979145	0.496994	1.495945
C	-3.296617	-1.166173	-0.221994
C	-1.724010	-1.976411	1.057837
C	-0.693387	3.565430	0.273071
C	1.733823	-0.867643	-0.788119
C	2.181530	-0.186791	1.481102
C	2.548172	-0.864391	0.329566
C	-3.085394	-2.484094	-0.492414
C	0.687911	3.442253	-0.287819
C	0.946301	3.382933	-1.587527
H	-1.615712	1.401269	-0.502109
H	-1.831614	0.352589	2.359727
H	-3.139094	0.995697	1.375572
H	0.700422	1.030997	2.395101
H	-3.975847	-0.442186	-0.640443
H	-0.963679	-2.007705	1.823068
H	-1.422312	3.650393	-0.542424
H	-0.772678	4.471505	0.877591
H	2.025442	-1.396093	-1.684881
H	2.820821	-0.188182	2.352697
H	-3.591646	-3.098403	-1.220073
H	1.502452	3.415613	0.429552
H	1.959690	3.315247	-1.961479
H	0.155390	3.398080	-2.328360

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	1.731143
Cl2	C16	1.728920
O3	C13	1.419236
O3	C6	1.407160
N4	C7	1.442112
N4	C11	1.368438
N4	C12	1.351492
N5	C17	1.368157
N5	C12	1.307199
C6	C7	1.533136
C6	C8	1.512175
C6	H20	1.096076
C7	H21	1.090888
C7	H22	1.089361
C8	C10	1.392144
C8	C9	1.389465
C9	C14	1.386958
C10	C15	1.383297
C10	H23	1.082279
C11	C17	1.361858
C11	H24	1.077316
C12	H25	1.079195
C13	C18	1.495913
C13	H26	1.097079
C13	H27	1.092110
C14	C16	1.382894
C14	H28	1.080964
C15	C16	1.385497
C15	H29	1.080913
C17	H30	1.078496
C18	C19	1.326471
C18	H31	1.085729
C19	H33	1.083791
C19	H32	1.082303

Solvation input


CPCM Dielectric	-0.02909281Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1647.09557552	Eh
Nuclear Repulsion	1720.69448207	Eh
Electronic Energy	-3367.79005759	Eh
One Electron Energy	-5678.05665662	Eh
Two Electron Energy	2310.26659903	Eh
Potential Energy	-3289.70735947	Eh
Kinetic Energy	1642.61178395	Eh
Virial Ratio	2.00272967
Dispersion correction	-0.020150672	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.86091	12.47921	-0.38170
y	16.64369	-14.03769	2.60601
z	5.01805	-4.54222	0.47583
μ [Debye]			6.80299

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.09557552	Eh
Final Single Point Energy	-1647.11572619
CPCM Dielectric	-0.02909281	Eh
Nuclear Repulsion	1720.69448207	Eh
Dispersion correction	-0.020150672	Eh

Report data

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