imazalil_CONF25_gas

Title:	imazalil_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212625
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_CONF25_gas
Cl	0.710619	0.411886	-2.776739
Cl	3.700803	-2.760748	0.320489
O	-0.920905	1.921977	1.022757
N	-2.337257	-0.562209	0.260003
N	-2.983564	-1.635865	2.076158
C	-0.740640	1.272547	-0.208562
C	-2.023414	0.530958	-0.620022
C	0.406088	0.303858	-0.077927
C	1.102210	-0.164236	-1.186675
C	0.759045	-0.216651	1.163321
C	-1.985596	-1.874467	0.085863
C	-2.923855	-0.479838	1.480316
C	-1.471290	3.218003	0.943871
C	2.118464	-1.100511	-1.080713
C	1.764792	-1.156220	1.298710
C	2.441504	-1.591405	0.171766
C	-2.397769	-2.516217	1.216049
C	-0.527097	4.208030	0.335641
C	-0.836280	4.997657	-0.683435
H	-0.511600	1.998159	-0.999905
H	-2.864937	1.227508	-0.638858
H	-1.916250	0.146348	-1.634129
H	0.229899	0.113960	2.045418
H	-1.483553	-2.220399	-0.802037
H	-3.297770	0.452307	1.874972
H	-2.425796	3.229099	0.398619
H	-1.694278	3.499653	1.975658
H	2.646298	-1.438418	-1.960899
H	2.014546	-1.550990	2.273152
H	-2.308057	-3.564649	1.451543
H	0.458997	4.264301	0.786152
H	-0.134503	5.719082	-1.078722
H	-1.809223	4.959776	-1.159708

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	1.735962
Cl2	C16	1.724910
O3	C13	1.410259
O3	C6	1.403710
N4	C7	1.438039
N4	C11	1.369676
N4	C12	1.356483
N5	C17	1.363071
N5	C12	1.301918
C6	C7	1.537778
C6	C8	1.506788
C6	H20	1.097814
C7	H21	1.092565
C7	H22	1.089872
C8	C10	1.391476
C8	C9	1.390331
C9	C14	1.385861
C10	C15	1.382985
C10	H23	1.080460
C11	C17	1.363470
C11	H24	1.077071
C12	H25	1.079102
C13	C18	1.497197
C13	H26	1.099320
C13	H27	1.092536
C14	C16	1.383487
C14	H28	1.080517
C15	C16	1.384676
C15	H29	1.080628
C17	H30	1.078293
C18	C19	1.325753
C18	H31	1.085591
C19	H33	1.083923
C19	H32	1.081294

Total SCF energy

	Value	Units
Total Energy	-1647.08122873	Eh
Nuclear Repulsion	1681.83449188	Eh
Electronic Energy	-3328.91572061	Eh
One Electron Energy	-5599.93151228	Eh
Two Electron Energy	2271.01579168	Eh
Potential Energy	-3289.70485641	Eh
Kinetic Energy	1642.62362768	Eh
Virial Ratio	2.00271371
Dispersion correction	-0.018441263	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.32531	18.41236	0.08705
y	19.00281	-17.51342	1.48939
z	5.74730	-6.71503	-0.96773
μ [Debye]			4.52008

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.08122873	Eh
Final Single Point Energy	-1647.09966999
Nuclear Repulsion	1681.83449188	Eh
Dispersion correction	-0.018441263	Eh

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