ipfencarbazone_CONF1_gas

Title:	ipfencarbazone_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367547
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_CONF1_gas
Cl	-1.538031	1.584228	-0.015419
Cl	-6.570314	-0.046858	-0.824227
F	2.913458	0.229157	2.077212
F	1.109743	4.369552	0.887405
O	3.116310	-2.752275	0.203571
O	0.145081	-0.635067	-1.483272
N	3.052693	-0.590433	-0.537169
N	1.174553	-1.590027	0.399259
N	-0.958350	-1.323038	0.448822
N	-0.632447	-2.005750	1.584178
C	4.385384	-0.620322	-1.174255
C	2.529535	0.677269	-0.190553
C	2.538228	-1.713877	0.017274
C	4.477700	-1.672931	-2.269728
C	5.511880	-0.729159	-0.153903
C	0.120153	-1.094841	-0.373823
C	2.484021	1.077891	1.138696
C	2.080911	1.571991	-1.153127
C	0.634257	-2.164117	1.522484
C	-2.290571	-1.009344	0.151639
C	1.999785	2.309706	1.527942
C	1.614420	2.827087	-0.803632
C	1.575006	3.170960	0.534683
C	-2.675504	0.301593	-0.116282
C	-3.251074	-2.011009	0.136871
C	-3.992601	0.598065	-0.429854
C	-4.572663	-1.725582	-0.148268
C	-4.930723	-0.419191	-0.443868
H	4.465630	0.355454	-1.658168
H	3.632188	-1.601118	-2.954782
H	5.388561	-1.504266	-2.845245
H	4.517733	-2.684913	-1.873018
H	5.502725	-1.693780	0.349511
H	5.445079	0.056049	0.599819
H	6.473118	-0.619352	-0.656962
H	2.080392	1.265692	-2.189461
H	1.226220	-2.667037	2.268801
H	1.962767	2.590085	2.571777
H	1.260920	3.517725	-1.555926
H	-2.952032	-3.026058	0.360136
H	-4.281114	1.617190	-0.643072
H	-5.313902	-2.511666	-0.154685

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	1.717315
Cl2	C28	1.723822
F3	C17	1.336255
F4	C23	1.333231
O5	C13	1.202978
O6	C16	1.201204
N7	C12	1.414534
N7	C13	1.354329
N7	C11	1.477443
N8	C19	1.372273
N8	C16	1.398079
N8	C13	1.421570
N9	C20	1.400548
N9	N10	1.364310
N9	C16	1.375495
N10	C19	1.278055
C11	C14	1.522028
C11	C15	1.523797
C11	H29	1.092131
C12	C18	1.388647
C12	C17	1.389055
C14	H31	1.090567
C14	H32	1.087699
C14	H30	1.090572
C15	H35	1.090461
C15	H33	1.088119
C15	H34	1.090464
C17	C21	1.379625
C18	C22	1.383845
C18	H36	1.080651
C19	H37	1.077190
C20	C24	1.392304
C20	C25	1.387846
C21	H38	1.081469
C21	C23	1.381578
C22	H39	1.080689
C22	C23	1.382349
C24	C26	1.385990
C25	H40	1.081479
C25	C27	1.381800
C26	H41	1.080425
C26	C28	1.383864
C27	H42	1.080465
C27	C28	1.386450

Total SCF energy

	Value	Units
Total Energy	-2184.04470886	Eh
Nuclear Repulsion	3078.25561134	Eh
Electronic Energy	-5262.30032020	Eh
One Electron Energy	-9121.87996758	Eh
Two Electron Energy	3859.57964738	Eh
Potential Energy	-4361.87209068	Eh
Kinetic Energy	2177.82738182	Eh
Virial Ratio	2.00285483
Dispersion correction	-0.027310445	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.67340	-34.06485	0.60855
y	-12.80346	13.09424	0.29078
z	-9.43920	9.32914	-0.11006
μ [Debye]			1.73699

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2184.04470886	Eh
Final Single Point Energy	-2184.0720193
Nuclear Repulsion	3078.25561134	Eh
Dispersion correction	-0.027310445	Eh

Report data

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