imazalil_CONF89_gas

Title:	imazalil_CONF89_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212587
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_CONF89_gas
Cl	0.505890	-1.832895	-2.034344
Cl	5.190164	-0.735801	0.305596
O	-1.121960	1.434216	0.444672
N	-2.913717	-0.820270	0.488539
N	-5.007429	-0.151510	0.665091
C	-0.753160	0.202051	-0.098128
C	-1.492450	-0.875393	0.696180
C	0.741198	-0.027321	-0.021644
C	1.396311	-0.935068	-0.847260
C	1.511259	0.649957	0.918389
C	-3.609708	-1.447319	-0.511131
C	-3.805736	-0.046330	1.153702
C	-0.952990	2.526110	-0.420249
C	2.759923	-1.162998	-0.759167
C	2.875100	0.442924	1.030420
C	3.492028	-0.465206	0.185976
C	-4.898702	-1.022220	-0.377449
C	-1.232891	3.807056	0.288042
C	-1.594820	3.935624	1.555936
H	-1.075843	0.131380	-1.147090
H	-1.132337	-1.863240	0.409607
H	-1.275825	-0.752313	1.759235
H	1.031226	1.365912	1.572396
H	-3.136261	-2.129156	-1.197801
H	-3.513528	0.572564	1.987963
H	0.069929	2.559288	-0.824925
H	-1.623823	2.433374	-1.287437
H	3.240460	-1.871674	-1.418405
H	3.452490	0.984070	1.766556
H	-5.753139	-1.304340	-0.971822
H	-1.119488	4.691726	-0.329848
H	-1.778835	4.911992	1.981374
H	-1.729546	3.086735	2.210990

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	1.734391
Cl2	C16	1.723716
O3	C13	1.403165
O3	C6	1.396021
N4	C7	1.437412
N4	C11	1.370012
N4	C12	1.355405
N5	C17	1.362662
N5	C12	1.301487
C6	C7	1.529170
C6	C8	1.513792
C6	H20	1.099745
C7	H22	1.091861
C7	H21	1.089792
C8	C10	1.391173
C8	C9	1.390978
C9	C14	1.385334
C10	C15	1.384007
C10	H23	1.082011
C11	C17	1.363850
C11	H24	1.077297
C12	H25	1.079077
C13	C18	1.490249
C13	H26	1.100557
C13	H27	1.100287
C14	C16	1.384264
C14	H28	1.080617
C15	C16	1.385058
C15	H29	1.080793
C17	H30	1.078394
C18	C19	1.324793
C18	H31	1.085030
C19	H32	1.080811
C19	H33	1.080675

Total SCF energy

	Value	Units
Total Energy	-1647.08466585	Eh
Nuclear Repulsion	1633.46540305	Eh
Electronic Energy	-3280.55006890	Eh
One Electron Energy	-5502.75136224	Eh
Two Electron Energy	2222.20129334	Eh
Potential Energy	-3289.70373508	Eh
Kinetic Energy	1642.61906923	Eh
Virial Ratio	2.00271858
Dispersion correction	-0.016856483	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.87217	22.32337	1.45119
y	15.54998	-15.42280	0.12718
z	6.56219	-6.78881	-0.22662
μ [Debye]			3.74732

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.08466585	Eh
Final Single Point Energy	-1647.10152233
Nuclear Repulsion	1633.46540305	Eh
Dispersion correction	-0.016856483	Eh

Report data

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