imazalil_CONF74_gas

Title:	imazalil_CONF74_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212593
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_CONF74_gas
Cl	0.603922	-0.185837	-3.162477
Cl	3.798737	-2.685269	0.321293
O	-0.725179	2.145911	0.321051
N	-2.248621	-0.341719	0.269395
N	-2.815803	-0.855699	2.338551
C	-0.642751	1.240155	-0.743840
C	-1.962272	0.461327	-0.887519
C	0.501925	0.293909	-0.488774
C	1.108576	-0.417735	-1.517777
C	0.945813	0.046254	0.806344
C	-1.922555	-1.660340	0.449177
C	-2.772923	0.089766	1.444577
C	-1.278449	3.389908	-0.003274
C	2.123933	-1.331789	-1.286142
C	1.953499	-0.864131	1.067981
C	2.539068	-1.547845	0.015846
C	-2.285360	-1.954337	1.729917
C	-1.597899	4.168042	1.228366
C	-1.457581	3.746687	2.476627
H	-0.467880	1.769959	-1.690688
H	-2.788215	1.157363	-1.052561
H	-1.918220	-0.182822	-1.765479
H	0.489009	0.571681	1.632416
H	-1.472710	-2.251348	-0.330811
H	-3.113721	1.104858	1.583005
H	-0.585543	3.968498	-0.633314
H	-2.202558	3.284102	-0.593472
H	2.581163	-1.862769	-2.108616
H	2.275912	-1.043392	2.083658
H	-2.197489	-2.899273	2.241880
H	-1.981595	5.165035	1.037013
H	-1.720901	4.387095	3.306677
H	-1.078175	2.764754	2.722206

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	1.735941
Cl2	C16	1.724470
O3	C6	1.400422
O3	C13	1.399580
N4	C7	1.437125
N4	C11	1.370183
N4	C12	1.357249
N5	C17	1.363382
N5	C12	1.301896
C6	C7	1.538945
C6	C8	1.506892
C6	H20	1.098996
C7	H21	1.092651
C7	H22	1.089808
C8	C10	1.391294
C8	C9	1.390435
C9	C14	1.385676
C10	C15	1.382999
C10	H23	1.080342
C11	C17	1.363216
C11	H24	1.077048
C12	H25	1.079684
C13	C18	1.491468
C13	H27	1.101592
C13	H26	1.100834
C14	C16	1.383543
C14	H28	1.080492
C15	C16	1.384682
C15	H29	1.080594
C17	H30	1.078300
C18	C19	1.324909
C18	H31	1.085280
C19	H33	1.080949
C19	H32	1.080945

Total SCF energy

	Value	Units
Total Energy	-1647.08092157	Eh
Nuclear Repulsion	1683.34610036	Eh
Electronic Energy	-3330.42702193	Eh
One Electron Energy	-5602.82552481	Eh
Two Electron Energy	2272.39850288	Eh
Potential Energy	-3289.69958594	Eh
Kinetic Energy	1642.61866437	Eh
Virial Ratio	2.00271655
Dispersion correction	-0.018759921	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.33098	19.37518	0.04420
y	18.83402	-17.81075	1.02327
z	9.90328	-11.17886	-1.27558
μ [Debye]			4.15812

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.08092157	Eh
Final Single Point Energy	-1647.09968149
Nuclear Repulsion	1683.34610036	Eh
Dispersion correction	-0.018759921	Eh

Report data

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