ipfencarbazone_CONF2_gas

Title:	ipfencarbazone_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367543
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H14Cl2F2N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
ipfencarbazone_CONF2_gas
Cl	-1.521443	1.524831	-0.095111
Cl	-6.537599	0.069922	1.088357
F	2.767350	0.132756	-2.189298
F	1.114785	4.287614	-0.848624
O	3.042324	-2.881577	-0.348024
O	0.182480	-0.681410	1.491487
N	3.069403	-0.721551	0.393596
N	1.108675	-1.697041	-0.415771
N	-1.020881	-1.410217	-0.361721
N	-0.762099	-2.120901	-1.496612
C	4.486351	-0.818786	0.797733
C	2.537079	0.558566	0.102676
C	2.491022	-1.835987	-0.121925
C	4.755736	-0.046237	2.079335
C	5.420844	-0.391634	-0.326744
C	0.100017	-1.170722	0.397567
C	2.417354	0.978420	-1.216977
C	2.134808	1.440647	1.097506
C	0.504102	-2.291631	-1.496391
C	-2.329974	-1.052204	-0.015390
C	1.935217	2.223130	-1.565347
C	1.669151	2.707016	0.789099
C	1.576056	3.075694	-0.539261
C	-2.679635	0.283159	0.162815
C	-3.301160	-2.031162	0.136071
C	-3.973567	0.631683	0.515873
C	-4.601424	-1.697543	0.464338
C	-4.924540	-0.363742	0.662405
H	4.654329	-1.875413	1.001478
H	4.687500	1.032724	1.936887
H	4.069536	-0.339419	2.873666
H	5.768461	-0.263265	2.419241
H	6.457325	-0.533389	-0.019692
H	5.296721	0.664143	-0.574437
H	5.258924	-0.982756	-1.226886
H	2.169464	1.118680	2.127039
H	1.051536	-2.819218	-2.259389
H	1.845583	2.516349	-2.602535
H	1.356079	3.387807	1.567606
H	-3.027813	-3.066750	-0.013767
H	-4.235538	1.670338	0.657272
H	-5.352588	-2.465741	0.577901

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	C24	1.717464
Cl2	C28	1.723792
F3	C17	1.335310
F4	C23	1.333127
O5	C13	1.203459
O6	C16	1.201202
N7	C11	1.476659
N7	C13	1.357297
N7	C12	1.416581
N8	C19	1.373603
N8	C16	1.398543
N8	C13	1.420047
N9	C20	1.400658
N9	N10	1.363825
N9	C16	1.374878
N10	C19	1.277659
C11	C14	1.520495
C11	H29	1.089123
C11	C15	1.523215
C12	C18	1.389092
C12	C17	1.389998
C14	H30	1.090461
C14	H32	1.090068
C14	H31	1.089857
C15	H35	1.088990
C15	H33	1.090261
C15	H34	1.091523
C17	C21	1.379536
C18	C22	1.384067
C18	H36	1.079260
C19	H37	1.077125
C20	C24	1.391838
C20	C25	1.387264
C21	H38	1.081559
C21	C23	1.381562
C22	H39	1.080539
C22	C23	1.381713
C24	C26	1.385777
C25	H40	1.081486
C25	C27	1.381936
C26	H41	1.080475
C26	C28	1.384447
C27	H42	1.080404
C27	C28	1.386600

Total SCF energy

	Value	Units
Total Energy	-2184.04608590	Eh
Nuclear Repulsion	3085.41513513	Eh
Electronic Energy	-5269.46122104	Eh
One Electron Energy	-9136.14108283	Eh
Two Electron Energy	3866.67986180	Eh
Potential Energy	-4361.87753402	Eh
Kinetic Energy	2177.83144812	Eh
Virial Ratio	2.00285359
Dispersion correction	-0.027609691	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.38286	-34.76509	0.61777
y	-8.16849	8.48147	0.31298
z	7.57169	-7.48353	0.08816
μ [Debye]			1.77447

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2184.0460859	Eh
Final Single Point Energy	-2184.07369559
Nuclear Repulsion	3085.41513513	Eh
Dispersion correction	-0.027609691	Eh

Report data

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