fenarimol_CONF18_gas

Title:	fenarimol_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212672
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H12Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
fenarimol_CONF18_gas
Cl	3.252187	0.956408	1.354277
Cl	-5.448528	-0.451419	-1.026643
O	0.272973	0.436010	2.038449
N	2.496656	-2.549481	-0.880191
N	1.534148	-3.380364	1.110857
C	0.317300	0.148525	0.662394
C	-1.139145	-0.038872	0.245226
C	0.961448	1.312510	-0.109385
C	1.071414	-1.150882	0.415304
C	-2.148158	0.641019	0.920713
C	-1.491141	-0.848088	-0.828911
C	2.265224	1.741001	0.152795
C	0.268304	2.008633	-1.095852
C	1.887441	-1.389228	-0.680331
C	0.927254	-2.219474	1.293885
C	-3.472710	0.516324	0.534385
C	-2.811693	-0.977065	-1.229082
C	2.849912	2.794734	-0.529097
C	0.836730	3.066776	-1.788269
C	-3.799247	-0.292846	-0.541462
C	2.131359	3.462724	-1.506149
C	2.291685	-3.485434	0.029763
H	-1.906993	1.279617	1.757883
H	-0.735532	-1.396942	-1.374785
H	-0.744718	1.718821	-1.334058
H	1.171066	0.543625	2.368656
H	2.061387	-0.621458	-1.428179
H	0.299015	-2.130937	2.173576
H	-4.247564	1.045911	1.071215
H	-3.067508	-1.612594	-2.065363
H	3.863119	3.088790	-0.292882
H	0.260173	3.578921	-2.546370
H	2.587555	4.285328	-2.039855
H	2.789249	-4.436053	-0.126301

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	C12	1.741620
Cl2	C20	1.726463
O3	C6	1.406464
O3	H26	0.962906
N4	C14	1.325622
N4	C22	1.321377
N5	C22	1.324261
N5	C15	1.322681
C6	C8	1.537996
C6	C7	1.526558
C6	C9	1.522564
C7	C10	1.391633
C7	C11	1.390145
C8	C12	1.397202
C8	C13	1.392176
C9	C15	1.390890
C9	C14	1.386768
C10	C16	1.385365
C10	H23	1.080195
C11	C17	1.385868
C11	H24	1.081741
C12	C18	1.384626
C13	C19	1.386440
C13	H25	1.080253
C14	H27	1.085820
C15	H28	1.084610
C16	C20	1.385218
C16	H29	1.081225
C17	C20	1.384283
C17	H30	1.081066
C18	C21	1.384615
C18	H31	1.081136
C19	C21	1.382907
C19	H32	1.081401
C21	H33	1.081496
C22	H34	1.084252

Total SCF energy

	Value	Units
Total Energy	-1760.22318091	Eh
Nuclear Repulsion	2001.17363255	Eh
Electronic Energy	-3761.39681346	Eh
One Electron Energy	-6388.83452887	Eh
Two Electron Energy	2627.43771541	Eh
Potential Energy	-3515.60076708	Eh
Kinetic Energy	1755.37758617	Eh
Virial Ratio	2.00276043
Dispersion correction	-0.019774949	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.24589	-4.91074	0.33515
y	4.02963	-2.67363	1.35600
z	-3.87517	3.46306	-0.41211
μ [Debye]			3.70171

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.22318091	Eh
Final Single Point Energy	-1760.24295585
Nuclear Repulsion	2001.17363255	Eh
Dispersion correction	-0.019774949	Eh

Report data

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