ipfencarbazone_CONF5_water

Title:	ipfencarbazone_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367517
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_CONF5_water
Cl	-1.589309	1.555200	-0.276092
Cl	-6.549781	-0.010804	1.017625
F	2.589528	1.044892	2.108732
F	0.959804	4.340298	-0.764086
O	3.005928	-2.889254	-0.521437
O	0.196343	-0.682590	1.306258
N	3.085027	-0.682913	0.041294
N	1.083099	-1.694663	-0.615790
N	-1.032312	-1.366245	-0.545370
N	-0.790224	-2.033096	-1.712604
C	4.526629	-0.698058	0.405047
C	2.503183	0.589025	-0.187696
C	2.477978	-1.812003	-0.354793
C	5.411907	-0.936504	-0.808986
C	4.832445	-1.627379	1.568197
C	0.094416	-1.160865	0.196534
C	2.282901	1.452551	0.877440
C	2.183302	1.030246	-1.465251
C	0.475354	-2.225659	-1.723585
C	-2.340337	-1.037844	-0.155041
C	1.773581	2.721763	0.707138
C	1.648988	2.292313	-1.673710
C	1.462362	3.114432	-0.580285
C	-2.719149	0.290273	0.017183
C	-3.276644	-2.042531	0.040779
C	-4.013160	0.614166	0.391826
C	-4.577931	-1.737719	0.395355
C	-4.929915	-0.408571	0.571765
H	4.724568	0.316859	0.747763
H	6.449179	-0.741308	-0.535715
H	5.353040	-1.958984	-1.176761
H	5.153719	-0.258158	-1.623227
H	4.161325	-1.445761	2.407301
H	5.848008	-1.428531	1.910919
H	4.778731	-2.680467	1.300939
H	2.354022	0.376882	-2.311299
H	1.012379	-2.717483	-2.518124
H	1.613745	3.376720	1.553738
H	1.396598	2.629016	-2.669671
H	-2.984170	-3.075738	-0.089395
H	-4.300349	1.647818	0.525122
H	-5.299444	-2.529067	0.540794

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	1.721217
Cl2	C28	1.726550
F3	C17	1.332774
F4	C23	1.337570
O5	C13	1.211186
O6	C16	1.212693
N7	C12	1.417323
N7	C11	1.486863
N7	C13	1.341729
N8	C19	1.370591
N8	C16	1.386472
N8	C13	1.423930
N9	C20	1.403971
N9	N10	1.365918
N9	C16	1.364595
N10	C19	1.280191
C11	C15	1.519894
C11	C14	1.521332
C11	H29	1.089353
C12	C17	1.388782
C12	C18	1.388937
C14	H31	1.088205
C14	H30	1.090281
C14	H32	1.090781
C15	H34	1.090123
C15	H33	1.089717
C15	H35	1.087799
C17	C21	1.378154
C18	H36	1.082510
C18	C22	1.386275
C19	H37	1.077766
C20	C24	1.391781
C20	C25	1.387232
C21	H38	1.082242
C21	C23	1.381486
C22	C23	1.380684
C22	H39	1.081207
C24	C26	1.385543
C25	H40	1.081667
C25	C27	1.382744
C26	H41	1.081056
C26	C28	1.385211
C27	H42	1.080724
C27	C28	1.386235

Solvation input


CPCM Dielectric	-0.04190284Eh
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	-2184.05996080	Eh
Nuclear Repulsion	3071.35909712	Eh
Electronic Energy	-5255.41905791	Eh
One Electron Energy	-9108.74737015	Eh
Two Electron Energy	3853.32831223	Eh
Potential Energy	-4361.82737483	Eh
Kinetic Energy	2177.76741404	Eh
Virial Ratio	2.00288945
Dispersion correction	-0.027372347	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.34274	-35.44615	0.89660
y	-14.93717	15.23104	0.29386
z	-4.09146	2.58051	-1.51095
μ [Debye]			4.52783

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2184.0599608	Eh
Final Single Point Energy	-2184.08733314
CPCM Dielectric	-0.04190284	Eh
Nuclear Repulsion	3071.35909712	Eh
Dispersion correction	-0.027372347	Eh

Report data

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