fluxapyroxad_CONF2_gas

Title:	fluxapyroxad_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422417
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H12F5N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
fluxapyroxad_CONF2_gas
F	0.312172	1.663607	0.719665
F	1.177143	0.717477	2.480963
F	-1.851292	2.059358	-2.695775
F	-3.775524	1.992724	1.554097
F	-3.199027	3.311633	-0.725452
O	2.624277	-2.449465	-0.450970
N	0.692826	-1.340023	0.031658
N	4.492803	1.199168	-0.227390
N	3.617095	1.873572	0.500576
C	-1.605983	-2.011997	-0.083893
C	-0.251837	-2.371072	0.014592
C	2.794291	-0.163622	-0.009960
C	-2.018525	-0.598408	-0.250770
C	2.581329	1.074182	0.642699
C	2.038902	-1.428666	-0.155814
C	4.053869	-0.024350	-0.549385
C	-2.582759	-2.997775	-0.020546
C	0.087097	-3.718280	0.142334
C	-2.716626	0.049229	0.763083
C	-1.722536	0.084935	-1.428256
C	-2.244947	-4.333401	0.112488
C	1.453470	1.573188	1.469311
C	-0.906471	-4.681883	0.186851
C	5.751036	1.809646	-0.576832
C	-2.122309	1.396553	-1.574980
C	-3.109623	1.361074	0.591666
C	-2.818420	2.049399	-0.572333
H	0.308375	-0.414933	0.135812
H	4.636018	-0.722143	-1.128322
H	-3.622034	-2.704057	-0.097464
H	1.120154	-4.015148	0.210862
H	-2.942929	-0.459375	1.690526
H	-1.192980	-0.404752	-2.234905
H	1.670345	2.561873	1.877444
H	-3.016390	-5.090073	0.150909
H	-0.621455	-5.720810	0.287483
H	6.286557	2.102781	0.323338
H	6.351725	1.093244	-1.130049
H	5.586108	2.689200	-1.195661

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C22	1.368468
F2	C22	1.353528
F3	C25	1.330016
F4	C26	1.329917
F5	C27	1.327231
O6	C15	1.213182
N7	H28	1.007195
N7	C15	1.361956
N7	C11	1.398478
N8	C24	1.441507
N8	N9	1.323488
N8	C16	1.339157
N9	C14	1.316068
C10	C11	1.404402
C10	C13	1.481983
C10	C17	1.389195
C11	C18	1.395050
C12	C14	1.415442
C12	C16	1.377285
C12	C15	1.480615
C13	C19	1.390927
C13	C20	1.393212
C14	C22	1.484709
C16	H29	1.077488
C17	H30	1.082718
C17	C21	1.384092
C18	H31	1.077048
C18	C23	1.384807
C19	H32	1.081685
C19	C26	1.380133
C20	H33	1.082084
C20	C25	1.379017
C21	C23	1.385095
C21	H35	1.081274
C22	H34	1.091378
C23	H36	1.082003
C24	H37	1.087666
C24	H38	1.086328
C24	H39	1.088010
C25	C27	1.384225
C26	C27	1.383287

Total SCF energy

	Value	Units
Total Energy	-1431.98927097	Eh
Nuclear Repulsion	2528.33515691	Eh
Electronic Energy	-3960.32442788	Eh
One Electron Energy	-6991.96434598	Eh
Two Electron Energy	3031.63991810	Eh
Potential Energy	-2858.69418872	Eh
Kinetic Energy	1426.70491775	Eh
Virial Ratio	2.00370389
Dispersion correction	-0.019934681	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.53976	-19.12033	1.41944
y	-19.51949	19.64364	0.12415
z	-2.38071	2.10903	-0.27168
μ [Debye]			3.68694

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1431.98927097	Eh
Final Single Point Energy	-1432.00920565
Nuclear Repulsion	2528.33515691	Eh
Dispersion correction	-0.019934681	Eh

Report data

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