ipfencarbazone_CONF17_water

Title:	ipfencarbazone_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367522
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_CONF17_water
Cl	-2.391123	-2.244043	-2.013488
Cl	-6.449821	0.752757	-0.222381
F	2.638708	-0.071943	2.266400
F	1.050431	4.231606	1.416286
O	3.026358	-2.813485	-0.205634
O	0.156576	-0.310891	-1.432688
N	3.153854	-0.539938	-0.386319
N	1.168842	-1.596379	0.250000
N	-0.935021	-1.226931	0.405745
N	-0.602866	-1.994851	1.485490
C	4.574779	-0.554460	-0.812651
C	2.593893	0.688411	0.048736
C	2.534746	-1.708281	-0.142564
C	5.450408	0.165791	0.199059
C	4.755554	-0.001682	-2.216801
C	0.129822	-0.946830	-0.400952
C	2.360987	0.907520	1.400865
C	2.291409	1.715948	-0.835459
C	0.651278	-2.216295	1.357380
C	-2.245530	-0.751298	0.236589
C	1.830851	2.083677	1.886439
C	1.785561	2.923667	-0.384049
C	1.559012	3.079307	0.969228
C	-3.015904	-1.135289	-0.856188
C	-2.793109	0.096470	1.188454
C	-4.309854	-0.664389	-1.011505
C	-4.090226	0.558204	1.063069
C	-4.831889	0.178040	-0.044583
H	4.865088	-1.602264	-0.825349
H	5.247526	1.236879	0.230935
H	5.329483	-0.243178	1.202027
H	6.494973	0.039626	-0.085070
H	5.777561	-0.197804	-2.542425
H	4.603262	1.076604	-2.263316
H	4.084138	-0.481595	-2.928415
H	2.439784	1.569557	-1.895341
H	1.242344	-2.802115	2.042308
H	1.647264	2.218479	2.944439
H	1.554072	3.719490	-1.078358
H	-2.196449	0.396974	2.039153
H	-4.900694	-0.965297	-1.865711
H	-4.507781	1.213677	1.814088

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	1.720183
Cl2	C28	1.726156
F3	C17	1.336274
F4	C23	1.336529
O5	C13	1.211254
O6	C16	1.212276
N7	C13	1.344521
N7	C11	1.483576
N7	C12	1.418334
N8	C19	1.370569
N8	C16	1.387521
N8	C13	1.425595
N9	N10	1.365971
N9	C20	1.404377
N9	C16	1.364957
N10	C19	1.279971
C11	C15	1.519829
C11	H29	1.087352
C11	C14	1.519554
C12	C17	1.389427
C12	C18	1.388931
C14	H32	1.089845
C14	H30	1.090599
C14	H31	1.089873
C15	H33	1.090410
C15	H35	1.089730
C15	H34	1.089980
C17	C21	1.378467
C18	H36	1.080183
C18	C22	1.385005
C19	H37	1.077808
C20	C24	1.391074
C20	C25	1.387300
C21	H38	1.082238
C21	C23	1.380743
C22	H39	1.081197
C22	C23	1.380908
C24	C26	1.385704
C25	C27	1.382546
C25	H40	1.081663
C26	C28	1.384610
C26	H41	1.081344
C27	H42	1.080753
C27	C28	1.386175

Solvation input


CPCM Dielectric	-0.03903873Eh
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	-2184.05966238	Eh
Nuclear Repulsion	3037.61713601	Eh
Electronic Energy	-5221.67679839	Eh
One Electron Energy	-9040.84586362	Eh
Two Electron Energy	3819.16906523	Eh
Potential Energy	-4361.83716689	Eh
Kinetic Energy	2177.77750452	Eh
Virial Ratio	2.00288466
Dispersion correction	-0.026222433	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.44730	-37.18065	1.26666
y	3.75238	-2.15015	1.60224
z	-3.55132	4.57357	1.02225
μ [Debye]			5.80542

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2184.05966238	Eh
Final Single Point Energy	-2184.08588481
CPCM Dielectric	-0.03903873	Eh
Nuclear Repulsion	3037.61713601	Eh
Dispersion correction	-0.026222433	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License