flumetsulam_CONF10_octanol

Title:	flumetsulam_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430318
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_CONF10_octanol
S	-0.844036	-1.966220	-0.234784
F	-0.400488	1.088313	1.642926
F	-4.097661	-0.718339	-0.560584
O	-0.555450	-3.261179	0.335928
O	-1.462084	-1.814975	-1.532253
N	1.970235	0.447970	-0.753801
N	-1.792695	-1.163283	0.856256
N	0.768072	-0.013618	-1.090457
N	1.679775	-1.291453	0.543335
N	3.734566	-0.070319	0.735669
C	0.668370	-1.041675	-0.280842
C	2.528783	-0.326275	0.232307
C	-2.219281	0.139905	0.531277
C	2.611766	1.522224	-1.267995
C	4.380331	0.966278	0.260312
C	3.835882	1.798383	-0.759884
C	-1.506750	1.270541	0.916990
C	-3.377140	0.343314	-0.210426
C	-1.901394	2.547274	0.582918
C	-3.800291	1.604311	-0.578147
C	5.725347	1.284424	0.814424
C	-3.052138	2.700706	-0.176556
H	-1.551812	-1.347108	1.826689
H	2.108824	2.084046	-2.041376
H	4.393536	2.646202	-1.129306
H	-1.318838	3.400472	0.903253
H	-4.702268	1.726155	-1.162465
H	6.047060	0.528039	1.526156
H	5.707407	2.252991	1.318088
H	6.464327	1.356903	0.015213
H	-3.373283	3.694347	-0.457698

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	1.444269
S1	O5	1.445090
S1	N7	1.653793
S1	C11	1.773211
F2	C17	1.335667
F3	C18	1.329988
N6	C12	1.372531
N6	N8	1.331013
N6	C14	1.352767
N7	H23	1.016640
N7	C13	1.409215
N8	C11	1.312371
N9	C12	1.322544
N9	C11	1.328381
N10	C15	1.310538
N10	C12	1.331465
C13	C18	1.390013
C13	C17	1.390975
C14	C16	1.353847
C14	H24	1.080145
C15	C16	1.424648
C15	C21	1.489069
C16	H25	1.079929
C17	C19	1.377460
C18	C20	1.379996
C19	C22	1.387283
C19	H26	1.081634
C20	C22	1.386755
C20	H27	1.081590
C21	H30	1.090909
C21	H29	1.091843
C21	H28	1.087281
C22	H31	1.081433

Solvation input


CPCM Dielectric	-0.04658443Eh
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	-1484.88878351	Eh
Nuclear Repulsion	2051.76556527	Eh
Electronic Energy	-3536.65434879	Eh
One Electron Energy	-6115.03833828	Eh
Two Electron Energy	2578.38398949	Eh
Potential Energy	-2964.77481860	Eh
Kinetic Energy	1479.88603509	Eh
Virial Ratio	2.00338050
Dispersion correction	-0.015503254	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.02014	-15.08825	1.93189
y	14.88153	-9.63891	5.24262
z	-0.25377	0.22982	-0.02395
μ [Debye]			14.20178

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1484.88878351	Eh
Final Single Point Energy	-1484.90428677
CPCM Dielectric	-0.04658443	Eh
Nuclear Repulsion	2051.76556527	Eh
Dispersion correction	-0.015503254	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License