flufenacet_CONF6_gas

Title:	flufenacet_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367684
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H13F4N3O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
flufenacet_CONF6_gas
S	2.234700	2.593822	-0.735685
F	-2.017881	-5.147779	-2.141234
F	5.214807	1.388126	0.280553
F	4.370253	3.064356	1.326433
F	4.330402	1.097496	2.223025
O	-0.037059	1.663237	-1.683976
O	-1.714161	1.936008	0.370399
N	-2.501061	-0.186218	0.215655
N	1.069475	0.417662	-0.077131
N	2.189707	0.461073	0.659262
C	-3.161411	-0.094538	1.529512
C	-2.372369	-1.463410	-0.392720
C	-2.245355	-0.586033	2.643176
C	-4.498248	-0.818932	1.534793
C	-1.787835	0.885230	-0.222596
C	-1.109426	0.738164	-1.588294
C	-1.277265	-2.273617	-0.105758
C	-3.343190	-1.917451	-1.277401
C	-1.152381	-3.520520	-0.695743
C	-3.232322	-3.164610	-1.871363
C	-2.135176	-3.947803	-1.568658
C	0.950352	1.447567	-0.850877
C	2.894978	1.508245	0.437178
C	4.216508	1.759523	1.084459
H	-3.348407	0.967287	1.684467
H	-2.707216	-0.405813	3.614577
H	-2.056147	-1.658015	2.566633
H	-1.290203	-0.061855	2.626856
H	-5.157469	-0.452739	0.747279
H	-4.997003	-0.643228	2.488085
H	-4.388581	-1.897570	1.417728
H	-0.755172	-0.270967	-1.795029
H	-1.811364	1.023717	-2.372826
H	-0.501458	-1.906588	0.552742
H	-4.192487	-1.286872	-1.504848
H	-0.298617	-4.150710	-0.486786
H	-3.983685	-3.522511	-2.561989

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C22	1.725317
S1	C23	1.729177
F2	C21	1.334745
F3	C24	1.334467
F4	C24	1.335956
F5	C24	1.321962
O6	C22	1.309789
O6	C16	1.419467
O7	C15	1.208803
N8	C15	1.359690
N8	C11	1.473325
N8	C12	1.420528
N9	N10	1.341297
N9	C22	1.293668
N10	C23	1.281912
C11	C14	1.520496
C11	H25	1.089243
C11	C13	1.523474
C12	C18	1.389715
C12	C17	1.392133
C13	H26	1.090603
C13	H27	1.091240
C13	H28	1.089653
C14	H29	1.090343
C14	H30	1.090135
C14	H31	1.090500
C15	C16	1.531992
C16	H32	1.089303
C16	H33	1.090756
C17	H34	1.081762
C17	C19	1.385080
C18	H35	1.081974
C18	C20	1.385817
C19	H36	1.081534
C19	C21	1.382186
C20	C21	1.381576
C20	H37	1.081482
C23	C24	1.492835

Total SCF energy

	Value	Units
Total Energy	-1653.72993654	Eh
Nuclear Repulsion	2307.61310898	Eh
Electronic Energy	-3961.34304552	Eh
One Electron Energy	-6861.29374852	Eh
Two Electron Energy	2899.95070299	Eh
Potential Energy	-3302.18300756	Eh
Kinetic Energy	1648.45307102	Eh
Virial Ratio	2.00320110
Dispersion correction	-0.019449804	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.99535	43.69459	-1.30075
y	-13.91975	13.45746	-0.46228
z	5.23197	-5.98281	-0.75084
μ [Debye]			3.99429

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1653.72993654	Eh
Final Single Point Energy	-1653.74938634
Nuclear Repulsion	2307.61310898	Eh
Dispersion correction	-0.019449804	Eh

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