Fluacrypyrim_CONF8_gas

Title:	Fluacrypyrim_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344774
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H21F3N2O5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Fluacrypyrim_CONF8_gas
F	-2.423777	1.046919	-3.042790
F	-3.186202	-0.946651	-3.322905
F	-4.218323	0.430320	-2.028674
O	0.932371	-1.991058	-0.558034
O	-2.243653	-0.373724	2.193286
O	1.776665	0.586331	2.458268
O	1.851581	1.064612	-2.169343
O	0.216486	1.863318	1.493207
N	-0.687694	-1.187665	0.841980
N	-2.624622	-0.176596	-0.048472
C	3.107631	-1.390540	0.272501
C	3.119349	0.000463	0.116606
C	1.838383	-2.146504	0.539197
C	4.303292	-2.092971	0.193216
C	-3.450627	0.360933	2.465017
C	4.330894	0.640529	-0.117274
C	1.885806	0.822103	0.152292
C	5.507285	-1.443345	-0.030163
C	5.519876	-0.068556	-0.188092
C	-0.245116	-1.427580	-0.368331
C	-3.213714	1.850658	2.304814
C	-3.847805	-0.013481	3.878161
C	-1.857415	-0.570655	0.951338
C	-0.986838	-1.097273	-1.514684
C	-2.171660	-0.455745	-1.262637
C	1.193112	1.158190	1.407829
C	1.348697	1.322748	-0.970964
C	-3.023255	0.020415	-2.416024
C	1.130243	0.757293	3.711494
C	1.210192	1.684098	-3.267628
H	2.048290	-3.214072	0.625558
H	1.368204	-1.822739	1.466256
H	4.292159	-3.170959	0.303289
H	-4.225968	0.037083	1.766081
H	4.337477	1.716090	-0.239020
H	6.426500	-2.011008	-0.087484
H	6.450245	0.453596	-0.368446
H	-2.403764	2.190996	2.950058
H	-4.119638	2.395020	2.574059
H	-2.961651	2.109884	1.278778
H	-3.998683	-1.087827	3.980895
H	-4.781730	0.482837	4.141166
H	-3.089958	0.297548	4.598502
H	-0.621074	-1.318705	-2.506304
H	0.459295	1.947991	-0.919336
H	1.730054	0.208526	4.432792
H	1.086217	1.807254	4.002712
H	0.118467	0.351608	3.691498
H	1.679714	1.295617	-4.167658
H	1.335873	2.769437	-3.246029
H	0.144259	1.451164	-3.296143

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	C28	1.343845
F2	C28	1.335740
F3	C28	1.321457
O4	C13	1.431411
O4	C20	1.319079
O5	C23	1.315445
O5	C15	1.438869
O6	C26	1.330781
O6	C29	1.420445
O7	C30	1.414699
O7	C27	1.325005
O8	C26	1.207598
N9	C23	1.326992
N9	C20	1.310835
N10	C23	1.320420
N10	C25	1.325630
C11	C13	1.501199
C11	C12	1.399761
C11	C14	1.388993
C12	C16	1.390045
C12	C17	1.482563
C13	H31	1.091431
C13	H32	1.088729
C14	C18	1.386186
C14	H33	1.083650
C15	H34	1.092952
C15	C21	1.516929
C15	C22	1.514897
C16	H35	1.082449
C16	C19	1.386180
C17	C26	1.472804
C17	C27	1.341952
C18	C19	1.383888
C18	H36	1.081889
C19	H37	1.082015
C20	C24	1.404770
C21	H40	1.087880
C21	H39	1.090652
C21	H38	1.090041
C22	H41	1.089742
C22	H43	1.090854
C22	H42	1.089825
C24	H44	1.079873
C24	C25	1.370726
C25	C28	1.510710
C27	H45	1.088407
C29	H47	1.090488
C29	H46	1.086825
C29	H48	1.090262
C30	H49	1.086933
C30	H50	1.092805
C30	H51	1.091460

Total SCF energy

	Value	Units
Total Energy	-1560.11363450	Eh
Nuclear Repulsion	3246.18016765	Eh
Electronic Energy	-4806.29380215	Eh
One Electron Energy	-8595.80712104	Eh
Two Electron Energy	3789.51331889	Eh
Potential Energy	-3114.18802215	Eh
Kinetic Energy	1554.07438765	Eh
Virial Ratio	2.00388607
Dispersion correction	-0.031223988	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.02232	-13.31729	0.70503
y	6.33181	-6.36104	-0.02924
z	27.60415	-27.48663	0.11752
μ [Debye]			1.81829

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.1136345	Eh
Final Single Point Energy	-1560.14485848
Nuclear Repulsion	3246.18016765	Eh
Dispersion correction	-0.031223988	Eh

Report data

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