imazalil_CONF37_water

Title:	imazalil_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212483
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_CONF37_water
Cl	0.896263	0.322175	-2.731487
Cl	3.673452	-2.715668	0.682161
O	-1.000585	1.963896	0.878107
N	-2.366112	-0.565679	0.147039
N	-2.310994	-2.550896	1.110581
C	-0.752617	1.251982	-0.307962
C	-2.002252	0.488428	-0.767256
C	0.386815	0.296291	-0.062116
C	1.168736	-0.201263	-1.099800
C	0.650151	-0.183095	1.218345
C	-2.974387	-0.422811	1.364391
C	-1.968750	-1.854235	0.059073
C	-1.580666	3.245075	0.689392
C	2.183101	-1.122415	-0.889474
C	1.651762	-1.106803	1.461021
C	2.412999	-1.566671	0.400289
C	-2.939537	-1.659676	1.936900
C	-0.606489	4.218276	0.105323
C	-0.838790	4.927020	-0.991947
H	-0.484607	1.939205	-1.120255
H	-2.842617	1.173587	-0.882031
H	-1.827040	0.047405	-1.748006
H	0.060533	0.165756	2.054265
H	-3.390460	0.512454	1.698323
H	-1.451016	-2.234856	-0.808298
H	-2.487093	3.195714	0.074133
H	-1.888777	3.572656	1.684381
H	2.779180	-1.481816	-1.716403
H	1.831090	-1.460185	2.466641
H	-3.340563	-1.954265	2.893832
H	0.329889	4.339862	0.641760
H	-0.118470	5.641481	-1.368790
H	-1.760569	4.824034	-1.552863

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	1.735117
Cl2	C16	1.728695
O3	C13	1.418988
O3	C6	1.405372
N4	C7	1.442037
N4	C11	1.368340
N4	C12	1.351300
N5	C17	1.368263
N5	C12	1.306957
C6	C7	1.534781
C6	C8	1.507346
C6	H20	1.097235
C7	H21	1.090335
C7	H22	1.089528
C8	C10	1.392385
C8	C9	1.391312
C9	C14	1.386252
C10	C15	1.383963
C10	H23	1.080791
C11	C17	1.363384
C11	H24	1.076730
C12	H25	1.079469
C13	C18	1.495753
C13	H26	1.096627
C13	H27	1.091900
C14	C16	1.383367
C14	H28	1.080875
C15	C16	1.384237
C15	H29	1.080883
C17	H30	1.078575
C18	C19	1.326757
C18	H31	1.085980
C19	H33	1.083932
C19	H32	1.082278

Solvation input


CPCM Dielectric	-0.02811311Eh
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	-1647.09577705	Eh
Nuclear Repulsion	1684.91828346	Eh
Electronic Energy	-3332.01406051	Eh
One Electron Energy	-5606.42686123	Eh
Two Electron Energy	2274.41280071	Eh
Potential Energy	-3289.69911614	Eh
Kinetic Energy	1642.60333909	Eh
Virial Ratio	2.00273495
Dispersion correction	-0.018577867	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.97555	19.31679	-0.65875
y	20.47652	-17.78242	2.69410
z	4.98724	-5.89386	-0.90662
μ [Debye]			7.41670

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.09577705	Eh
Final Single Point Energy	-1647.11435492
CPCM Dielectric	-0.02811311	Eh
Nuclear Repulsion	1684.91828346	Eh
Dispersion correction	-0.018577867	Eh

Report data

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