flufenacet_CONF40_gas

Title:	flufenacet_CONF40_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367688
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_CONF40_gas
S	2.308720	2.406771	1.124446
F	-1.956991	-5.649970	1.075531
F	4.275506	3.103291	-1.353433
F	5.273176	2.096141	0.259007
F	4.844729	1.035790	-1.575272
O	0.050293	1.273620	1.849372
O	-1.624337	1.792458	-0.141178
N	-2.437348	-0.322215	-0.258915
N	1.260520	0.301403	0.127723
N	2.409033	0.482720	-0.542894
C	-3.244757	-0.067593	-1.471402
C	-2.289258	-1.682558	0.122890
C	-2.372630	0.186326	-2.694642
C	-4.299998	1.010996	-1.263547
C	-1.692705	0.667598	0.296510
C	-0.982123	0.330048	1.612645
C	-3.331932	-2.338599	0.766558
C	-1.131059	-2.385075	-0.195944
C	-3.229338	-3.682595	1.088671
C	-1.010072	-3.724667	0.136069
C	-2.065694	-4.355413	0.766913
C	1.066660	1.212378	1.025209
C	3.062967	1.513796	-0.150782
C	4.379826	1.931887	-0.722106
H	-3.776205	-1.007151	-1.636051
H	-1.654149	-0.621485	-2.838860
H	-2.996769	0.234590	-3.587762
H	-1.826713	1.123096	-2.611402
H	-4.896567	0.810083	-0.372943
H	-4.976951	1.015913	-2.118630
H	-3.865727	2.002842	-1.172413
H	-1.686693	0.456282	2.436282
H	-0.586092	-0.683448	1.655563
H	-4.232886	-1.792369	1.015751
H	-0.310648	-1.868809	-0.678801
H	-4.038023	-4.199992	1.586788
H	-0.109241	-4.275065	-0.099093

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	1.726017
S1	C23	1.729884
F2	C21	1.335267
F3	C24	1.334782
F4	C24	1.337025
F5	C24	1.321748
O6	C22	1.309961
O6	C16	1.418538
O7	C15	1.208948
N8	C11	1.478806
N8	C12	1.420647
N8	C15	1.357468
N9	N10	1.342269
N9	C22	1.293421
N10	C23	1.282380
C11	C14	1.523185
C11	C13	1.523613
C11	H25	1.091932
C12	C17	1.389916
C12	C18	1.391621
C13	H28	1.087425
C13	H27	1.090661
C13	H26	1.090675
C14	H31	1.086580
C14	H29	1.090613
C14	H30	1.090622
C15	C16	1.533323
C16	H32	1.091207
C16	H33	1.088970
C17	C19	1.385860
C17	H34	1.082674
C18	H35	1.082938
C18	C20	1.385416
C19	C21	1.382129
C19	H36	1.081569
C20	H37	1.081543
C20	C21	1.382079
C23	C24	1.495102

Total SCF energy

	Value	Units
Total Energy	-1653.72784221	Eh
Nuclear Repulsion	2291.88477083	Eh
Electronic Energy	-3945.61261304	Eh
One Electron Energy	-6829.87178490	Eh
Two Electron Energy	2884.25917186	Eh
Potential Energy	-3302.15100228	Eh
Kinetic Energy	1648.42316008	Eh
Virial Ratio	2.00321803
Dispersion correction	-0.018833317	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.83588	44.44731	-1.38858
y	-8.78304	8.23438	-0.54866
z	-6.59782	7.31058	0.71276
μ [Debye]			4.20527

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1653.72784221	Eh
Final Single Point Energy	-1653.74667552
Nuclear Repulsion	2291.88477083	Eh
Dispersion correction	-0.018833317	Eh

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