imazalil_CONF20_water

Title:	imazalil_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212498
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_CONF20_water
Cl	1.147064	0.461287	-2.722171
Cl	3.496563	-3.119867	0.480593
O	-0.585927	2.075647	0.986690
N	-2.170479	-0.293488	0.104365
N	-2.926180	-1.321902	1.904447
C	-0.409314	1.413297	-0.240614
C	-1.717435	0.784023	-0.742858
C	0.633137	0.337024	-0.056846
C	1.348443	-0.190607	-1.126651
C	0.837070	-0.245354	1.191383
C	-1.886291	-1.622261	-0.057726
C	-2.774652	-0.167982	1.305963
C	-0.861834	3.464139	0.898658
C	2.235610	-1.246071	-0.979629
C	1.710853	-1.302881	1.371371
C	2.403464	-1.795295	0.278670
C	-2.369551	-2.239771	1.055866
C	-2.258794	3.769648	0.460572
C	-2.554809	4.548627	-0.571820
H	-0.080944	2.122083	-1.011105
H	-2.496964	1.541781	-0.810147
H	-1.576698	0.393541	-1.749898
H	0.295891	0.122509	2.051597
H	-1.385846	-2.000673	-0.933516
H	-3.111957	0.783480	1.685508
H	-0.701095	3.853119	1.906799
H	-0.140123	3.961092	0.239097
H	2.779818	-1.629305	-1.831250
H	1.840909	-1.736936	2.352553
H	-2.347512	-3.292739	1.287562
H	-3.058375	3.336131	1.055166
H	-3.580112	4.772031	-0.836607
H	-1.783664	5.001194	-1.184308

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	1.735282
Cl2	C16	1.729199
O3	C13	1.418374
O3	C6	1.405765
N4	C7	1.443629
N4	C11	1.368457
N4	C12	1.350783
N5	C17	1.368360
N5	C12	1.308692
C6	C7	1.536039
C6	C8	1.509582
C6	H20	1.097206
C7	H22	1.089226
C7	H21	1.089216
C8	C10	1.392418
C8	C9	1.390877
C9	C14	1.386609
C10	C15	1.383566
C10	H23	1.080817
C11	C17	1.361964
C11	H24	1.077334
C12	H25	1.078475
C13	C18	1.495578
C13	H27	1.096745
C13	H26	1.092470
C14	C16	1.383162
C14	H28	1.080874
C15	C16	1.384260
C15	H29	1.080757
C17	H30	1.078383
C18	C19	1.326750
C18	H31	1.086650
C19	H33	1.083800
C19	H32	1.082251

Solvation input


CPCM Dielectric	-0.02672113Eh
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	-1647.09363462	Eh
Nuclear Repulsion	1687.59454400	Eh
Electronic Energy	-3334.68817862	Eh
One Electron Energy	-5611.53187027	Eh
Two Electron Energy	2276.84369165	Eh
Potential Energy	-3289.69819369	Eh
Kinetic Energy	1642.60455907	Eh
Virial Ratio	2.00273290
Dispersion correction	-0.019035365	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.68024	20.89719	0.21695
y	19.75838	-17.77381	1.98457
z	5.11283	-6.66587	-1.55303
μ [Debye]			6.42903

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.09363462	Eh
Final Single Point Energy	-1647.11266999
CPCM Dielectric	-0.02672113	Eh
Nuclear Repulsion	1687.594544	Eh
Dispersion correction	-0.019035365	Eh

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