ipfencarbazone_CONF18_water

Title:	ipfencarbazone_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367521
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_CONF18_water
Cl	-2.367795	-2.204635	-2.038106
Cl	-6.468294	0.716776	-0.214407
F	2.541525	-0.080626	2.317468
F	1.049578	4.256289	1.449797
O	3.017864	-2.786607	-0.290311
O	0.166727	-0.247667	-1.409461
N	3.176785	-0.515453	-0.311636
N	1.168340	-1.579818	0.241488
N	-0.933917	-1.208899	0.402129
N	-0.607036	-2.007993	1.460627
C	4.590407	-0.548055	-0.765319
C	2.605414	0.709084	0.111955
C	2.534479	-1.683945	-0.156002
C	5.412356	0.536653	-0.092619
C	4.682329	-0.487866	-2.281398
C	0.133388	-0.911121	-0.394772
C	2.309194	0.911811	1.452916
C	2.369511	1.754773	-0.771076
C	0.647116	-2.228083	1.330499
C	-2.248298	-0.742693	0.234288
C	1.769770	2.088604	1.927786
C	1.857818	2.962793	-0.329209
C	1.560157	3.101120	1.012624
C	-3.010429	-1.120744	-0.866566
C	-2.807968	0.086596	1.196015
C	-4.309357	-0.662600	-1.018489
C	-4.110182	0.534044	1.073674
C	-4.844750	0.159128	-0.040790
H	4.986172	-1.506709	-0.432213
H	6.461037	0.374487	-0.341020
H	5.147478	1.538867	-0.429450
H	5.322687	0.498783	0.993527
H	4.366279	0.481329	-2.669003
H	4.072114	-1.260694	-2.749329
H	5.715421	-0.648079	-2.590730
H	2.588412	1.623622	-1.821427
H	1.236246	-2.833925	1.999501
H	1.536049	2.212626	2.977083
H	1.681272	3.775231	-1.020415
H	-2.216387	0.380423	2.052990
H	-4.894361	-0.958463	-1.878149
H	-4.539273	1.173231	1.832256

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	1.720553
Cl2	C28	1.725401
F3	C17	1.336547
F4	C23	1.336498
O5	C13	1.211430
O6	C16	1.212797
N7	C13	1.342443
N7	C11	1.484998
N7	C12	1.416116
N8	C19	1.370353
N8	C16	1.386762
N8	C13	1.426596
N9	N10	1.365950
N9	C20	1.404676
N9	C16	1.364867
N10	C19	1.279949
C11	C15	1.520055
C11	H29	1.089315
C11	C14	1.518129
C12	C17	1.388172
C12	C18	1.388834
C14	H32	1.090499
C14	H31	1.089976
C14	H30	1.089832
C15	H33	1.090626
C15	H35	1.090245
C15	H34	1.090222
C17	C21	1.378884
C18	H36	1.080905
C18	C22	1.384337
C19	H37	1.077814
C20	C24	1.391275
C20	C25	1.387757
C21	H38	1.082142
C21	C23	1.380814
C22	H39	1.081198
C22	C23	1.381395
C24	C26	1.385709
C25	H40	1.081993
C25	C27	1.382367
C26	C28	1.384839
C26	H41	1.081101
C27	C28	1.386428
C27	H42	1.080799

Solvation input


CPCM Dielectric	-0.04037365Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2184.05978673	Eh
Nuclear Repulsion	3036.10721345	Eh
Electronic Energy	-5220.16700018	Eh
One Electron Energy	-9037.87330263	Eh
Two Electron Energy	3817.70630245	Eh
Potential Energy	-4361.83310034	Eh
Kinetic Energy	2177.77331361	Eh
Virial Ratio	2.00288665
Dispersion correction	-0.026239136	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.38248	-37.05961	1.32287
y	3.37245	-1.78546	1.58699
z	-4.40836	5.50617	1.09781
μ [Debye]			5.94679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2184.05978673	Eh
Final Single Point Energy	-2184.08602586
CPCM Dielectric	-0.04037365	Eh
Nuclear Repulsion	3036.10721345	Eh
Dispersion correction	-0.026239136	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License