imazalil_CONF8_gas

Title:	imazalil_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212592
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_CONF8_gas
Cl	0.834455	0.491751	-2.842464
Cl	3.758691	-2.647450	0.350932
O	-1.078791	1.936489	0.847176
N	-2.389766	-0.577592	0.237723
N	-3.057233	-1.521491	2.116721
C	-0.801866	1.235253	-0.335598
C	-2.062810	0.453711	-0.710622
C	0.374888	0.298614	-0.172044
C	1.157676	-0.107929	-1.246659
C	0.665246	-0.252491	1.072673
C	-2.030178	-1.897387	0.162748
C	-2.995813	-0.410568	1.440574
C	-0.202057	3.003747	1.106475
C	2.201605	-1.008307	-1.101536
C	1.698227	-1.154964	1.248022
C	2.464472	-1.524788	0.154944
C	-2.455501	-2.458491	1.330080
C	-0.529573	4.256891	0.352271
C	-1.656466	4.495209	-0.303202
H	-0.603891	1.932849	-1.159461
H	-2.902190	1.146604	-0.794579
H	-1.922646	-0.002186	-1.690601
H	0.059504	0.023204	1.925533
H	-1.513805	-2.303274	-0.690852
H	-3.375512	0.547112	1.761383
H	-0.260728	3.204402	2.180695
H	0.841065	2.720081	0.909764
H	2.796047	-1.300466	-1.955337
H	1.897375	-1.574505	2.223754
H	-2.364189	-3.486784	1.641693
H	0.240826	5.021295	0.383809
H	-1.817543	5.433616	-0.814644
H	-2.460637	3.772759	-0.352771

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	1.735132
Cl2	C16	1.724466
O3	C13	1.405325
O3	C6	1.402631
N4	C7	1.438695
N4	C11	1.369958
N4	C12	1.357218
N5	C17	1.363398
N5	C12	1.301959
C6	C7	1.530173
C6	C8	1.512876
C6	H20	1.097536
C7	H21	1.091654
C7	H22	1.089884
C8	C10	1.391885
C8	C9	1.390263
C9	C14	1.386192
C10	C15	1.382843
C10	H23	1.081805
C11	C17	1.363232
C11	H24	1.077041
C12	H25	1.079000
C13	C18	1.498820
C13	H27	1.098756
C13	H26	1.094373
C14	C16	1.383688
C14	H28	1.080599
C15	C16	1.385179
C15	H29	1.080614
C17	H30	1.078345
C18	C19	1.325265
C18	H31	1.085736
C19	H33	1.082165
C19	H32	1.080799

Total SCF energy

	Value	Units
Total Energy	-1647.08282975	Eh
Nuclear Repulsion	1688.44395824	Eh
Electronic Energy	-3335.52678798	Eh
One Electron Energy	-5613.01219295	Eh
Two Electron Energy	2277.48540497	Eh
Potential Energy	-3289.70363821	Eh
Kinetic Energy	1642.62080846	Eh
Virial Ratio	2.00271640
Dispersion correction	-0.018854368	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.16457	17.75561	0.59104
y	17.12339	-15.96346	1.15993
z	6.79470	-7.67896	-0.88426
μ [Debye]			4.00015

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.08282975	Eh
Final Single Point Energy	-1647.10168412
Nuclear Repulsion	1688.44395824	Eh
Dispersion correction	-0.018854368	Eh

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