ipfencarbazone_CONF5_gas

Title:	ipfencarbazone_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367541
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_gas
Cl	-1.675940	1.528330	-0.571699
Cl	-6.514582	-0.012111	1.124282
F	2.553605	1.027287	2.109550
F	0.974941	4.393224	-0.705442
O	3.033056	-2.807880	-0.730741
O	0.224200	-0.429286	1.109605
N	3.090116	-0.649227	-0.003807
N	1.088054	-1.655971	-0.702982
N	-1.045769	-1.398981	-0.576010
N	-0.826927	-2.241771	-1.624544
C	4.506030	-0.712359	0.425982
C	2.536093	0.637087	-0.199909
C	2.486414	-1.763824	-0.474918
C	5.456650	-0.874927	-0.753142
C	4.734450	-1.737096	1.527090
C	0.105433	-1.051119	0.090010
C	2.278157	1.464866	0.887752
C	2.253280	1.122276	-1.469051
C	0.440889	-2.390269	-1.669470
C	-2.344761	-1.060660	-0.174853
C	1.764313	2.734589	0.735470
C	1.713503	2.384941	-1.656953
C	1.483488	3.170632	-0.545411
C	-2.747361	0.269800	-0.105288
C	-3.250575	-2.059509	0.151520
C	-4.029348	0.595900	0.307690
C	-4.538955	-1.750470	0.543917
C	-4.915172	-0.418576	0.627211
H	4.695840	0.269450	0.860390
H	6.485307	-0.760768	-0.409511
H	5.364628	-1.853964	-1.217681
H	5.279746	-0.109470	-1.510276
H	4.017341	-1.601189	2.335890
H	5.733234	-1.594395	1.940313
H	4.667868	-2.760590	1.166481
H	2.456242	0.497424	-2.329234
H	0.959512	-3.005056	-2.385837
H	1.562339	3.355713	1.597114
H	1.487372	2.753883	-2.647250
H	-2.935352	-3.092138	0.088821
H	-4.333147	1.631144	0.363582
H	-5.238816	-2.534441	0.794416

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	1.717376
Cl2	C28	1.723487
F3	C17	1.326702
F4	C23	1.333777
O5	C13	1.205950
O6	C16	1.200148
N7	C12	1.414214
N7	C11	1.481053
N7	C13	1.352305
N8	C16	1.400081
N8	C19	1.375542
N8	C13	1.420935
N9	C16	1.374721
N9	C20	1.400988
N9	N10	1.362942
N10	C19	1.277273
C11	C15	1.521414
C11	C14	1.523299
C11	H29	1.090269
C12	C17	1.390955
C12	C18	1.387845
C14	H31	1.087556
C14	H30	1.090527
C14	H32	1.091087
C15	H34	1.090269
C15	H33	1.089437
C15	H35	1.087204
C17	C21	1.378195
C18	H36	1.082381
C18	C22	1.385998
C19	H37	1.077086
C20	C25	1.387342
C20	C24	1.391779
C21	H38	1.081212
C21	C23	1.381902
C22	C23	1.380486
C22	H39	1.080713
C24	C26	1.385779
C25	H40	1.081489
C25	C27	1.381812
C26	H41	1.080346
C26	C28	1.384175
C27	H42	1.080354
C27	C28	1.386513

Total SCF energy

	Value	Units
Total Energy	-2184.04415336	Eh
Nuclear Repulsion	3067.10517151	Eh
Electronic Energy	-5251.14932487	Eh
One Electron Energy	-9099.70256340	Eh
Two Electron Energy	3848.55323853	Eh
Potential Energy	-4361.87233007	Eh
Kinetic Energy	2177.82817671	Eh
Virial Ratio	2.00285421
Dispersion correction	-0.026926569	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.38738	-35.78340	0.60398
y	-15.30700	15.33617	0.02916
z	-3.10343	2.56320	-0.54022
μ [Debye]			2.06103

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2184.04415336	Eh
Final Single Point Energy	-2184.07107993
Nuclear Repulsion	3067.10517151	Eh
Dispersion correction	-0.026926569	Eh

Report data

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