diflufenzopyr_CONF3_gas

Title:	diflufenzopyr_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357639
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H12F2N4O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
diflufenzopyr_CONF3_gas
F	3.853679	3.104621	-0.250952
F	5.913418	-1.079120	-0.236560
O	-0.950445	2.006485	0.686186
O	1.513372	-2.992053	0.050374
O	-1.800273	0.582682	2.185366
N	1.143126	-0.732578	-0.172311
N	-4.733693	-0.352589	-0.722923
N	-1.450980	-1.213067	-0.079458
N	-0.597013	-2.230198	-0.024644
C	-3.545782	-0.205943	-0.151945
C	-2.710099	-1.419877	-0.077938
C	-3.083757	1.043318	0.282929
C	2.430740	-0.204414	-0.191234
C	-3.855026	2.160069	0.001323
C	3.586837	-0.983296	-0.201993
C	2.525877	1.189611	-0.206015
C	-3.349273	-2.772270	-0.054593
C	-5.080225	2.000209	-0.621874
C	3.773437	1.771942	-0.237302
C	4.805482	-0.333925	-0.228481
C	0.777843	-2.037676	-0.044642
C	4.944547	1.039369	-0.248616
C	-5.484123	0.713993	-0.939171
C	-1.817317	1.250369	1.036566
H	-3.508084	3.143401	0.291189
H	3.550066	-2.060172	-0.189927
H	1.640995	1.813106	-0.181301
H	0.388992	-0.066795	-0.259340
H	-3.119748	-3.298153	0.876071
H	-4.428089	-2.690934	-0.139028
H	-3.001441	-3.393435	-0.883735
H	-5.712464	2.848292	-0.842501
H	5.914942	1.514258	-0.271079
H	-6.449698	0.534968	-1.397970
H	-0.899699	-3.191677	0.063150
H	-0.955869	0.746854	2.627730

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	C19	1.335162
F2	C20	1.335254
O3	C24	1.202474
O4	C21	1.208663
O5	C24	1.328848
O5	H36	0.967293
N6	C21	1.361254
N6	C13	1.391857
N6	H28	1.009732
N7	C10	1.326142
N7	C23	1.321933
N8	C11	1.275991
N8	N9	1.329218
N9	C21	1.388414
N9	H35	1.011814
C10	C11	1.475628
C10	C12	1.401155
C11	C17	1.496013
C12	C24	1.488190
C12	C14	1.386106
C13	C16	1.397346
C13	C15	1.394035
C14	C18	1.383851
C14	H25	1.082281
C15	C20	1.381115
C15	H26	1.077571
C16	C19	1.377133
C16	H27	1.082762
C17	H30	1.085168
C17	H29	1.093330
C17	H31	1.092845
C18	H32	1.080577
C18	C23	1.384977
C19	C22	1.381409
C20	C22	1.380464
C22	H33	1.080597
C23	H34	1.083920

Total SCF energy

	Value	Units
Total Energy	-1223.33361576	Eh
Nuclear Repulsion	1995.84115432	Eh
Electronic Energy	-3219.17477008	Eh
One Electron Energy	-5638.17546122	Eh
Two Electron Energy	2419.00069114	Eh
Potential Energy	-2441.99534510	Eh
Kinetic Energy	1218.66172934	Eh
Virial Ratio	2.00383362
Dispersion correction	-0.017095379	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.56980	21.98059	-2.58921
y	-5.84066	6.17432	0.33366
z	0.18568	0.19400	0.37969
μ [Debye]			6.70548

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1223.33361576	Eh
Final Single Point Energy	-1223.35071114
Nuclear Repulsion	1995.84115432	Eh
Dispersion correction	-0.017095379	Eh

Report data

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