flumetsulam_CONF16_octanol

Title:	flumetsulam_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430312
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_CONF16_octanol
S	-0.769895	-1.683406	-0.449846
F	-0.734473	1.363692	1.624526
F	-4.133285	-0.932120	-0.606325
O	-0.574040	-3.078007	-0.119935
O	-1.282037	-1.263142	-1.733887
N	2.491550	-0.197615	0.658111
N	-1.750019	-1.055278	0.710418
N	1.335189	-0.788504	0.948973
N	1.496987	-0.424210	-1.279910
N	3.665477	0.594741	-1.237265
C	0.804201	-0.884595	-0.245658
C	2.595733	0.021074	-0.692681
C	-2.406958	0.172982	0.511840
C	3.465118	0.179137	1.518063
C	4.631505	0.962121	-0.430709
C	4.557783	0.770119	0.978432
C	-1.906870	1.379227	0.989032
C	-3.629327	0.211521	-0.150470
C	-2.582451	2.571701	0.836225
C	-4.331054	1.384068	-0.335816
C	5.841231	1.601788	-1.017152
C	-3.797451	2.561049	0.167359
H	-1.533138	-1.336590	1.662389
H	3.310291	-0.015602	2.569358
H	5.366911	1.090331	1.618286
H	-2.164608	3.488753	1.229089
H	-5.279780	1.374235	-0.855204
H	5.965128	2.614543	-0.629085
H	5.773121	1.648271	-2.101283
H	6.739252	1.045576	-0.743385
H	-4.338585	3.487971	0.035484

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	1.446414
S1	O5	1.444878
S1	N7	1.643594
S1	C11	1.776955
F2	C17	1.333645
F3	C18	1.330298
N6	N8	1.330760
N6	C14	1.352514
N6	C12	1.372340
N7	H23	1.016082
N7	C13	1.406991
N8	C11	1.310849
N9	C12	1.323011
N9	C11	1.327247
N10	C15	1.310996
N10	C12	1.330420
C13	C18	1.390800
C13	C17	1.390262
C14	H24	1.080331
C14	C16	1.354392
C15	C16	1.424071
C15	C21	1.488800
C16	H25	1.080110
C17	C19	1.379041
C18	C20	1.379000
C19	C22	1.386982
C19	H26	1.081628
C20	C22	1.386795
C20	H27	1.081638
C21	H28	1.091613
C21	H30	1.091220
C21	H29	1.087262
C22	H31	1.081389

Solvation input


CPCM Dielectric	-0.04631120Eh
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	-1484.88763065	Eh
Nuclear Repulsion	2011.52073479	Eh
Electronic Energy	-3496.40836545	Eh
One Electron Energy	-6034.77696143	Eh
Two Electron Energy	2538.36859598	Eh
Potential Energy	-2964.77668250	Eh
Kinetic Energy	1479.88905185	Eh
Virial Ratio	2.00337767
Dispersion correction	-0.014348069	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.37679	-15.07463	2.30216
y	12.07527	-8.76376	3.31151
z	1.63748	1.72586	3.36333
μ [Debye]			13.34820

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1484.88763065	Eh
Final Single Point Energy	-1484.90197872
CPCM Dielectric	-0.0463112	Eh
Nuclear Repulsion	2011.52073479	Eh
Dispersion correction	-0.014348069	Eh

Report data

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