diflufenican_CONF5_gas

Title:	diflufenican_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358192
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H11F5N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
diflufenican_CONF5_gas
H	-2.853732	0.415444	1.152012
C	-2.675742	-0.374141	0.438092
C	-3.639455	-1.334529	0.176675
C	-4.960575	-1.316701	0.885322
C	-3.399286	-2.353185	-0.739420
C	-2.184630	-2.409480	-1.395594
C	-1.213384	-1.450253	-1.152791
H	-0.259533	-1.489548	-1.661819
C	-1.469343	-0.441480	-0.242573
O	-0.432013	0.425998	0.014914
F	-5.134131	-0.217631	1.621178
F	-5.085678	-2.368196	1.703504
F	-5.974708	-1.383142	0.015718
H	-1.989247	-3.201694	-2.104716
H	1.377390	4.519560	-0.174519
C	0.496422	3.894271	-0.217194
C	0.654885	2.520678	-0.079501
C	-0.530511	1.767509	-0.145959
N	-1.717189	2.277254	-0.346392
C	-1.835983	3.590432	-0.482833
H	-2.839849	3.962336	-0.649753
C	-0.756554	4.449072	-0.415386
H	-0.888217	5.515853	-0.522503
H	-4.153934	-3.101183	-0.941949
C	2.069323	2.029933	0.074414
O	2.982896	2.828590	0.068310
N	2.237728	0.689707	0.193726
F	6.758493	-2.454723	0.382033
C	5.683470	-1.663391	0.345020
C	5.838042	-0.294469	0.304679
H	6.827506	0.141035	0.306139
C	4.718198	0.524463	0.261256
H	4.845667	1.593214	0.229934
C	3.435125	-0.020980	0.254485
C	3.338922	-1.412030	0.300103
F	2.111293	-1.959399	0.292199
C	4.430522	-2.246554	0.346410
H	4.304326	-3.319963	0.380719
H	1.397043	0.133182	0.212631

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	C2	1.079262
C2	C9	1.386809
C2	C3	1.385434
C3	C5	1.390889
C3	C4	1.499285
C4	F13	1.337569
C4	F12	1.338176
C4	F11	1.334002
C5	C6	1.381710
C5	H24	1.081671
C6	H14	1.081033
C6	C7	1.386502
C7	C9	1.382619
C7	H8	1.081890
C9	O10	1.376543
O10	C18	1.354708
H15	C16	1.081162
C16	C17	1.389542
C16	C22	1.384570
C17	C25	1.505043
C17	C18	1.406003
C18	N19	1.306988
N19	C20	1.325581
C20	H21	1.083477
C20	C22	1.380934
C22	H23	1.080199
C25	N27	1.356024
C25	O26	1.213469
N27	H39	1.008379
N27	C34	1.393746
F28	C29	1.335384
C29	C30	1.378212
C29	C37	1.382013
C30	H31	1.081067
C30	C32	1.388015
C32	H33	1.076781
C32	C34	1.394213
C34	C35	1.395119
C35	F36	1.344153
C35	C37	1.374833
C37	H38	1.081346

Total SCF energy

	Value	Units
Total Energy	-1490.00815297	Eh
Nuclear Repulsion	2524.23804241	Eh
Electronic Energy	-4014.24619538	Eh
One Electron Energy	-7062.16463897	Eh
Two Electron Energy	3047.91844359	Eh
Potential Energy	-2974.49882776	Eh
Kinetic Energy	1484.49067479	Eh
Virial Ratio	2.00371675
Dispersion correction	-0.017933264	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.08055	-12.25568	-0.17512
y	12.95461	-12.71899	0.23562
z	-8.04172	7.40411	-0.63761
μ [Debye]			1.78421

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1490.00815297	Eh
Final Single Point Energy	-1490.02608623
Nuclear Repulsion	2524.23804241	Eh
Dispersion correction	-0.017933264	Eh

Report data

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