ipfencarbazone_CONF21_water

Title:	ipfencarbazone_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367519
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_CONF21_water
Cl	-1.527921	1.448130	-0.545939
Cl	-6.515799	0.155916	0.937656
F	2.378148	0.893249	2.233850
F	1.043788	4.240044	-0.714132
O	2.992301	-2.997423	-0.477469
O	0.155629	-0.746396	1.352446
N	3.102540	-0.809362	0.144756
N	1.077612	-1.796681	-0.536053
N	-1.041393	-1.484825	-0.493931
N	-0.783108	-2.165384	-1.649222
C	4.582073	-0.901101	0.275293
C	2.534951	0.474433	-0.077811
C	2.470907	-1.922354	-0.276727
C	5.139110	0.071243	1.298134
C	5.249360	-0.715670	-1.080364
C	0.075200	-1.251523	0.253436
C	2.208711	1.312552	0.981494
C	2.318392	0.943191	-1.369221
C	0.483298	-2.350598	-1.642134
C	-2.345256	-1.093796	-0.147922
C	1.715134	2.585869	0.786360
C	1.805569	2.208400	-1.603258
C	1.526456	3.009292	-0.513754
C	-2.692911	0.253893	-0.122481
C	-3.301961	-2.048585	0.160461
C	-3.975146	0.648775	0.219977
C	-4.592902	-1.674991	0.487818
C	-4.912440	-0.326800	0.519947
H	4.784188	-1.907321	0.638465
H	6.213794	-0.095203	1.365940
H	4.995566	1.113434	1.010787
H	4.723384	-0.089745	2.290113
H	4.859838	-1.404802	-1.829379
H	6.319249	-0.901476	-0.986077
H	5.123559	0.302830	-1.450820
H	2.554780	0.301243	-2.208311
H	1.032178	-2.854798	-2.420694
H	1.473945	3.222059	1.627921
H	1.637480	2.561730	-2.611181
H	-3.032600	-3.095917	0.141988
H	-4.237059	1.697355	0.240844
H	-5.332504	-2.426599	0.724205

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	1.721255
Cl2	C28	1.725762
F3	C17	1.331510
F4	C23	1.337113
O5	C13	1.211578
O6	C16	1.212207
N7	C11	1.488111
N7	C13	1.347353
N7	C12	1.421205
N8	C19	1.372388
N8	C16	1.387559
N8	C13	1.422784
N9	C20	1.404523
N9	N10	1.365492
N9	C16	1.363733
N10	C19	1.279898
C11	C14	1.517217
C11	H29	1.088680
C11	C15	1.522321
C12	C17	1.389605
C12	C18	1.390817
C14	H31	1.090566
C14	H30	1.089609
C14	H32	1.087551
C15	H33	1.089795
C15	H34	1.089989
C15	H35	1.091057
C17	C21	1.379504
C18	H36	1.082612
C18	C22	1.385105
C19	H37	1.077795
C20	C24	1.392041
C20	C25	1.386365
C21	H38	1.082190
C21	C23	1.380284
C22	H39	1.081205
C22	C23	1.380707
C24	C26	1.384679
C25	H40	1.081573
C25	C27	1.383208
C26	H41	1.080997
C26	C28	1.385730
C27	H42	1.080650
C27	C28	1.385913

Solvation input


CPCM Dielectric	-0.04189629Eh
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	-2184.06023513	Eh
Nuclear Repulsion	3080.78637033	Eh
Electronic Energy	-5264.84660546	Eh
One Electron Energy	-9127.56682594	Eh
Two Electron Energy	3862.72022048	Eh
Potential Energy	-4361.82407035	Eh
Kinetic Energy	2177.76383522	Eh
Virial Ratio	2.00289122
Dispersion correction	-0.027693396	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.99660	-36.06526	0.93134
y	-10.23181	10.50381	0.27200
z	-5.09636	3.58277	-1.51359
μ [Debye]			4.56982

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2184.06023513	Eh
Final Single Point Energy	-2184.08792853
CPCM Dielectric	-0.04189629	Eh
Nuclear Repulsion	3080.78637033	Eh
Dispersion correction	-0.027693396	Eh

Report data

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