ipfencarbazone_CONF2_water

Title:	ipfencarbazone_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367520
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_water
Cl	-1.480842	1.506635	-0.190342
Cl	-6.509600	0.121628	1.047345
F	2.623769	0.069366	-2.149797
F	1.068358	4.256076	-0.792560
O	3.042833	-2.915691	-0.274896
O	0.136763	-0.821842	1.539848
N	3.058595	-0.744498	0.430897
N	1.110760	-1.733789	-0.393137
N	-1.008278	-1.422305	-0.389228
N	-0.715456	-2.020570	-1.581541
C	4.491210	-0.815471	0.811179
C	2.506526	0.531845	0.145260
C	2.490812	-1.857041	-0.074098
C	4.788976	-0.005333	2.060261
C	5.382842	-0.408279	-0.351649
C	0.085477	-1.246554	0.405443
C	2.324625	0.932229	-1.173297
C	2.170588	1.434423	1.146486
C	0.550720	-2.207361	-1.552285
C	-2.320684	-1.055654	-0.049733
C	1.833433	2.173212	-1.518427
C	1.696941	2.699251	0.841305
C	1.537529	3.042129	-0.486851
C	-2.661237	0.286432	0.092364
C	-3.291030	-2.027330	0.142146
C	-3.949062	0.657966	0.440590
C	-4.587876	-1.675342	0.469725
C	-4.899714	-0.333412	0.623022
H	4.677270	-1.860768	1.050060
H	4.727358	1.069372	1.889411
H	4.126159	-0.269520	2.883909
H	5.809124	-0.224952	2.375282
H	6.427860	-0.533026	-0.068073
H	5.240159	0.640044	-0.619526
H	5.204779	-1.021351	-1.234765
H	2.279539	1.147051	2.181984
H	1.120566	-2.662214	-2.345962
H	1.696081	2.450302	-2.555530
H	1.443509	3.398316	1.626037
H	-3.027309	-3.070712	0.033958
H	-4.204604	1.702078	0.555519
H	-5.337423	-2.440034	0.615578

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	1.721090
Cl2	C28	1.725933
F3	C17	1.337001
F4	C23	1.336879
O5	C13	1.210697
O6	C16	1.212388
N7	C11	1.483926
N7	C13	1.347275
N7	C12	1.419655
N8	C19	1.371692
N8	C16	1.387924
N8	C13	1.421802
N9	C20	1.404315
N9	N10	1.365751
N9	C16	1.363338
N10	C19	1.280214
C11	C14	1.518287
C11	H29	1.088268
C11	C15	1.520849
C12	C18	1.389228
C12	C17	1.389960
C14	H30	1.089944
C14	H32	1.090033
C14	H31	1.089733
C15	H35	1.089705
C15	H33	1.089972
C15	H34	1.091374
C17	C21	1.378558
C18	H36	1.080143
C18	C22	1.384654
C19	H37	1.077747
C20	C24	1.391892
C20	C25	1.386558
C21	H38	1.082232
C21	C23	1.380842
C22	H39	1.081075
C22	C23	1.380933
C24	C26	1.384844
C25	H40	1.081619
C25	C27	1.383117
C26	H41	1.081055
C26	C28	1.385587
C27	H42	1.080670
C27	C28	1.386189

Solvation input


CPCM Dielectric	-0.03767535Eh
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	-2184.06158753	Eh
Nuclear Repulsion	3094.06061166	Eh
Electronic Energy	-5278.12219919	Eh
One Electron Energy	-9153.99034305	Eh
Two Electron Energy	3875.86814386	Eh
Potential Energy	-4361.84130369	Eh
Kinetic Energy	2177.77971616	Eh
Virial Ratio	2.00288453
Dispersion correction	-0.027919603	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.67543	-34.84368	0.83175
y	-7.79188	8.40268	0.61080
z	7.62219	-7.77909	-0.15690
μ [Debye]			2.65311

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2184.06158753	Eh
Final Single Point Energy	-2184.08950713
CPCM Dielectric	-0.03767535	Eh
Nuclear Repulsion	3094.06061166	Eh
Dispersion correction	-0.027919603	Eh

Report data

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