imazalil_CONF22_water

Title:	imazalil_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437094
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_CONF22_water
Cl	0.190543	-0.227781	-3.180974
Cl	3.758054	-2.350162	0.195873
O	-1.258048	2.064873	0.302819
N	-2.401195	-0.649297	0.425340
N	-2.568619	-1.257301	2.539395
C	-1.091552	1.116040	-0.716155
C	-2.328483	0.217426	-0.727085
C	0.162126	0.291655	-0.516505
C	0.791314	-0.377435	-1.559672
C	0.681730	0.109213	0.761740
C	-1.920798	-1.928353	0.502082
C	-2.756143	-0.290078	1.678584
C	-0.409299	3.193857	0.176810
C	1.897144	-1.189987	-1.360826
C	1.782531	-0.694930	0.996133
C	2.381534	-1.339025	-0.073433
C	-2.041734	-2.288094	1.810031
C	-0.713563	4.139224	1.288763
C	0.208587	4.638102	2.100927
H	-1.058111	1.614753	-1.694159
H	-3.224726	0.836258	-0.773294
H	-2.322310	-0.402831	-1.621822
H	0.214489	0.604797	1.602108
H	-1.555302	-2.458867	-0.361220
H	-3.169816	0.679723	1.903747
H	0.649272	2.908473	0.200237
H	-0.590330	3.683068	-0.790599
H	2.365684	-1.695004	-2.193780
H	2.160748	-0.818210	2.001013
H	-1.781906	-3.232487	2.260902
H	-1.750354	4.444277	1.393799
H	-0.045225	5.351287	2.874142
H	1.252194	4.356765	2.022655

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	1.735495
Cl2	C16	1.729084
O3	C6	1.402253
O3	C13	1.418047
N4	C7	1.443807
N4	C12	1.351165
N4	C11	1.368450
N5	C12	1.308312
N5	C17	1.368252
C6	C7	1.528929
C6	H20	1.098328
C6	C8	1.513664
C7	H21	1.090110
C7	H22	1.088720
C8	C10	1.391827
C8	C9	1.389876
C9	C14	1.386593
C10	H23	1.081728
C10	C15	1.383239
C11	H24	1.077183
C11	C17	1.361899
C12	H25	1.078118
C13	H27	1.099081
C13	H26	1.096615
C13	C18	1.490884
C14	C16	1.383556
C14	H28	1.080918
C15	C16	1.384787
C15	H29	1.080754
C17	H30	1.078273
C18	H31	1.085829
C18	C19	1.326217
C19	H33	1.083694
C19	H32	1.082088

Solvation input


CPCM Dielectric	-0.02701325Eh
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	-1647.09700939	Eh
Nuclear Repulsion	1683.40014123	Eh
Electronic Energy	-3330.49715062	Eh
One Electron Energy	-5603.06126905	Eh
Two Electron Energy	2272.56411843	Eh
Potential Energy	-3289.69795661	Eh
Kinetic Energy	1642.60094721	Eh
Virial Ratio	2.00273716
Dispersion correction	-0.018386877	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.68951	13.90729	0.21778
y	18.43555	-17.05447	1.38108
z	10.43620	-12.33653	-1.90033
μ [Debye]			5.99675

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.09700939	Eh
Final Single Point Energy	-1647.11539627
CPCM Dielectric	-0.02701325	Eh
Nuclear Repulsion	1683.40014123	Eh
Dispersion correction	-0.018386877	Eh

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