Flupyrimin_CONF35_gas

Title:	Flupyrimin_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352781
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H9ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

30
Flupyrimin_CONF35_gas
Cl	4.174665	3.346412	-0.534716
F	0.043145	-4.532286	-1.064550
F	-0.451852	-3.922456	0.939527
F	1.180840	-2.975196	-0.109529
O	-1.659062	-2.680671	-1.804645
N	-1.740228	0.682682	0.749034
N	-1.033029	-1.346993	-0.000409
N	2.593823	1.326200	-0.121257
C	-0.623436	0.663399	1.706269
C	0.584582	1.379675	1.173210
C	-1.893927	-0.365343	-0.134991
C	-2.559717	1.758527	0.754478
C	-2.981370	-0.244108	-1.052474
C	0.807179	2.725720	1.443275
C	-3.599584	1.881373	-0.106992
C	-3.802962	0.841326	-1.032449
C	1.525422	0.726323	0.384531
C	1.917852	3.360423	0.922166
C	2.773324	2.595870	0.139595
C	-1.032431	-2.434257	-0.798613
C	-0.047546	-3.485840	-0.258634
H	-0.400052	-0.376205	1.927754
H	-0.974999	1.138624	2.622657
H	-2.335769	2.513213	1.494495
H	-3.126468	-1.036506	-1.766993
H	0.122261	3.283349	2.072023
H	-4.236838	2.750987	-0.068718
H	1.410301	-0.325678	0.155153
H	-4.619017	0.901392	-1.740403
H	2.120490	4.403170	1.117971

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	C19	1.726779
F2	C21	1.323924
F3	C21	1.337792
F4	C21	1.338627
O5	C20	1.210573
N6	C12	1.352418
N6	C11	1.379667
N6	C9	1.471018
N7	C20	1.348804
N7	C11	1.312591
N8	C17	1.325577
N8	C19	1.308559
C9	H23	1.090506
C9	C10	1.502169
C9	H22	1.086155
C10	C14	1.390799
C10	C17	1.390706
C11	C13	1.427937
C12	H24	1.080430
C12	C15	1.355930
C13	H25	1.076794
C13	C16	1.361463
C14	H26	1.084153
C14	C18	1.381303
C15	H27	1.078789
C15	C16	1.406958
C16	H29	1.082013
C17	H28	1.082854
C18	H30	1.080150
C18	C19	1.388809
C20	C21	1.538637

Total SCF energy

	Value	Units
Total Energy	-1500.13781531	Eh
Nuclear Repulsion	1780.66122536	Eh
Electronic Energy	-3280.79904066	Eh
One Electron Energy	-5598.69564333	Eh
Two Electron Energy	2317.89660266	Eh
Potential Energy	-2995.75491270	Eh
Kinetic Energy	1495.61709739	Eh
Virial Ratio	2.00302264
Dispersion correction	-0.013886281	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.83561	15.83713	-1.99848
y	18.57599	-15.67775	2.89823
z	6.36533	-4.79889	1.56645
μ [Debye]			9.79415

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1500.13781531	Eh
Final Single Point Energy	-1500.15170159
Nuclear Repulsion	1780.66122536	Eh
Dispersion correction	-0.013886281	Eh

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