flumetsulam_CONF11_octanol

Title:	flumetsulam_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430317
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H9F2N5O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
flumetsulam_CONF11_octanol
S	-0.834142	-1.838974	-0.632419
F	-0.478914	1.750183	-0.803832
F	-4.115847	-0.958927	0.310150
O	-1.372956	-2.321738	0.618667
O	-0.598559	-2.703401	-1.765006
N	2.076929	0.063612	0.762557
N	-1.829814	-0.634070	-1.168694
N	0.885561	-0.506244	0.934155
N	1.640891	-0.863154	-1.172454
N	3.715618	0.308295	-0.928266
C	0.697412	-1.032447	-0.253182
C	2.540086	-0.155232	-0.511376
C	-2.264253	0.348660	-0.257606
C	2.789020	0.775765	1.666009
C	4.428737	1.003203	-0.076122
C	3.983536	1.261686	1.252430
C	-1.577832	1.544205	-0.073181
C	-3.419690	0.159575	0.491816
C	-1.996756	2.511576	0.813656
C	-3.867097	1.097098	1.399786
C	5.744829	1.537595	-0.521845
C	-3.145269	2.270874	1.553555
H	-1.636293	-0.334201	-2.120934
H	2.362045	0.911473	2.649148
H	4.592631	1.841230	1.930569
H	-1.435697	3.429645	0.924412
H	-4.767852	0.914406	1.970029
H	6.544067	1.187485	0.133411
H	5.749414	2.628073	-0.472608
H	5.966155	1.232675	-1.541746
H	-3.486568	3.015523	2.259516

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	O4	1.445198
S1	O5	1.444121
S1	N7	1.652497
S1	C11	1.771994
F2	C17	1.335627
F3	C18	1.329919
N6	C14	1.352945
N6	N8	1.331743
N6	C12	1.373067
N7	C13	1.408750
N7	H23	1.016923
N8	C11	1.312272
N9	C11	1.328109
N9	C12	1.321639
N10	C12	1.330613
N10	C15	1.310567
C13	C17	1.390868
C13	C18	1.390116
C14	H24	1.080410
C14	C16	1.354266
C15	C16	1.424804
C15	C21	1.488738
C16	H25	1.080158
C17	C19	1.377601
C18	C20	1.379685
C19	H26	1.081621
C19	C22	1.387253
C20	H27	1.081625
C20	C22	1.386517
C21	H29	1.091599
C21	H30	1.087272
C21	H28	1.091201
C22	H31	1.081373

Solvation input


CPCM Dielectric	-0.04646381Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1484.88923387	Eh
Nuclear Repulsion	2044.53438755	Eh
Electronic Energy	-3529.42362142	Eh
One Electron Energy	-6100.60622097	Eh
Two Electron Energy	2571.18259955	Eh
Potential Energy	-2964.77667127	Eh
Kinetic Energy	1479.88743740	Eh
Virial Ratio	2.00337985
Dispersion correction	-0.015304195	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.18879	-15.18923	1.99955
y	13.06991	-8.44874	4.62117
z	5.79454	-3.49572	2.29883
μ [Debye]			14.06926

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1484.88923387	Eh
Final Single Point Energy	-1484.90453807
CPCM Dielectric	-0.04646381	Eh
Nuclear Repulsion	2044.53438755	Eh
Dispersion correction	-0.015304195	Eh

Report data

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