fluopyram_CONF82_gas

Title:	fluopyram_CONF82_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422543
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H11ClF6N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
fluopyram_CONF82_gas
Cl	-1.240343	-0.633551	-2.420721
F	4.003199	-1.278878	0.988807
F	4.975738	0.561377	1.510800
F	2.894908	0.296394	1.958646
F	-4.587006	2.402695	0.156408
F	-5.744237	0.922120	1.208543
F	-4.162861	1.963336	2.222755
O	2.098916	-2.300275	-1.665584
N	1.131188	-1.395355	0.161121
N	-2.443812	-1.680610	1.198490
C	-0.869799	-2.825241	-0.204221
C	0.438310	-2.596932	0.559154
C	-1.821006	-1.691754	0.022307
C	2.613201	-0.038369	-1.181397
C	1.945705	-1.361981	-0.915291
C	3.478237	0.620939	-0.303896
C	-2.034954	-0.659555	-0.891022
C	-3.546396	0.351906	0.642146
C	-2.908750	0.370611	-0.583838
C	2.368078	0.520347	-2.430979
C	4.041869	1.837229	-0.674378
C	-3.274236	-0.704834	1.503598
C	3.841080	0.043268	1.036144
C	2.924357	1.734926	-2.791200
C	3.757755	2.399246	-1.906841
C	-4.513255	1.418184	1.053981
H	-0.654182	-2.977013	-1.260131
H	-1.331776	-3.737866	0.176264
H	0.230698	-2.529082	1.627228
H	1.095189	-3.452732	0.405971
H	0.984358	-0.557264	0.695067
H	-3.075505	1.165597	-1.297342
H	1.732637	-0.010703	-3.125893
H	4.719874	2.350238	-0.007351
H	-3.745106	-0.766288	2.478775
H	2.713391	2.156706	-3.764666
H	4.202380	3.346725	-2.179101

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	C17	1.723967
F2	C23	1.332889
F3	C23	1.334610
F4	C23	1.345483
F5	C26	1.334293
F6	C26	1.336146
F7	C26	1.336413
O8	C15	1.211119
N9	H31	1.004517
N9	C15	1.350265
N9	C12	1.443017
N10	C22	1.317131
N10	C13	1.330946
C11	C12	1.531671
C11	H27	1.088334
C11	C13	1.496964
C11	H28	1.091364
C12	H29	1.090178
C12	H30	1.089655
C13	C17	1.394768
C14	C20	1.390577
C14	C15	1.506092
C14	C16	1.397491
C16	C21	1.390791
C16	C23	1.503684
C17	C19	1.385324
C18	C26	1.497122
C18	C19	1.382020
C18	C22	1.390277
C19	H32	1.081156
C20	C24	1.383621
C20	H33	1.081067
C21	H34	1.080645
C21	C25	1.384034
C22	H35	1.084650
C24	C25	1.384906
C24	H36	1.081684
C25	H37	1.081450

Total SCF energy

	Value	Units
Total Energy	-1860.55044381	Eh
Nuclear Repulsion	2594.94950251	Eh
Electronic Energy	-4455.49994633	Eh
One Electron Energy	-7722.60360353	Eh
Two Electron Energy	3267.10365720	Eh
Potential Energy	-3715.38640286	Eh
Kinetic Energy	1854.83595905	Eh
Virial Ratio	2.00308086
Dispersion correction	-0.020038054	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.51381	-10.75520	-0.24139
y	-8.22155	9.18778	0.96622
z	-9.81206	9.55884	-0.25322
μ [Debye]			2.61197

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.55044381	Eh
Final Single Point Energy	-1860.57048187
Nuclear Repulsion	2594.94950251	Eh
Dispersion correction	-0.020038054	Eh

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