flumetsulam_CONF1_octanol

Title:	flumetsulam_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430319
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_CONF1_octanol
S	-0.738818	-1.523640	-0.321110
F	-0.738795	1.387339	0.934475
F	-4.362612	-0.421491	-1.381368
O	-1.211433	-1.749153	1.027761
O	-0.634808	-2.594643	-1.289534
N	2.690384	-0.299830	0.558388
N	-1.642477	-0.332611	-1.000294
N	1.557450	-0.906012	0.913318
N	1.446012	-0.211912	-1.239297
N	3.627788	0.774382	-1.329007
C	0.876982	-0.811735	-0.200694
C	2.623583	0.126134	-0.744387
C	-2.519767	0.464264	-0.252969
C	3.786408	-0.090394	1.321607
C	4.703913	0.995487	-0.613661
C	4.817525	0.566418	0.738853
C	-2.056030	1.344869	0.715708
C	-3.893335	0.423876	-0.461135
C	-2.897404	2.150282	1.451739
C	-4.768626	1.231180	0.233912
C	5.842933	1.714058	-1.247795
C	-4.259444	2.089558	1.196941
H	-1.769456	-0.396809	-2.004445
H	3.768379	-0.456755	2.337513
H	5.718166	0.761117	1.302150
H	-2.493514	2.816744	2.201809
H	-5.830332	1.177991	0.034097
H	6.146192	2.568930	-0.641888
H	5.581894	2.060971	-2.244474
H	6.710376	1.055575	-1.323715
H	-4.934548	2.722173	1.756603

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	O5	1.447657
S1	O4	1.446953
S1	N7	1.642084
S1	C11	1.769779
F2	C17	1.335953
F3	C18	1.334801
N6	N8	1.333031
N6	C14	1.351901
N6	C12	1.372272
N7	H23	1.014182
N7	C13	1.401122
N8	C11	1.308796
N9	C12	1.321319
N9	C11	1.327509
N10	C15	1.310974
N10	C12	1.330576
C13	C18	1.389839
C13	C17	1.388831
C14	C16	1.354329
C14	H24	1.080097
C15	C16	1.423482
C15	C21	1.488569
C16	H25	1.079984
C17	C19	1.377803
C18	C20	1.378755
C19	C22	1.386998
C19	H26	1.081621
C20	H27	1.081654
C20	C22	1.386904
C21	H28	1.090823
C21	H29	1.087133
C21	H30	1.091706
C22	H31	1.081290

Solvation input


CPCM Dielectric	-0.04246388Eh
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	-1484.88819938	Eh
Nuclear Repulsion	2001.90279693	Eh
Electronic Energy	-3486.79099631	Eh
One Electron Energy	-6015.78919550	Eh
Two Electron Energy	2528.99819919	Eh
Potential Energy	-2964.78574098	Eh
Kinetic Energy	1479.89754160	Eh
Virial Ratio	2.00337230
Dispersion correction	-0.014033232	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.91312	-14.70442	2.20871
y	10.19505	-7.26174	2.93331
z	2.25138	-0.90676	1.34462
μ [Debye]			9.93927

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1484.88819938	Eh
Final Single Point Energy	-1484.90223261
CPCM Dielectric	-0.04246388	Eh
Nuclear Repulsion	2001.90279693	Eh
Dispersion correction	-0.014033232	Eh

Report data

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