flumetsulam_CONF9_octanol

Title:	flumetsulam_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430308
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_CONF9_octanol
S	-0.802271	-2.027613	0.034435
F	-3.983104	-0.783600	-0.769699
F	-0.467361	1.241236	1.541542
O	-0.563115	-3.210511	0.829975
O	-1.320316	-2.088300	-1.312291
N	2.543012	-0.392533	0.464555
N	-1.825052	-1.070046	0.914240
N	1.662679	-1.321954	0.831017
N	0.887106	-0.147510	-0.945211
N	2.769968	1.319971	-1.154146
C	0.713692	-1.114909	-0.049923
C	2.076574	0.322842	-0.609774
C	-2.197555	0.184228	0.389207
C	3.745275	-0.130694	1.026580
C	3.934055	1.606028	-0.623773
C	4.461308	0.883122	0.485058
C	-3.283107	0.307210	-0.470007
C	-1.504732	1.347654	0.706561
C	-3.654720	1.522140	-1.009577
C	-1.852440	2.581493	0.203408
C	4.724879	2.725855	-1.204642
C	-2.930546	2.653823	-0.666530
H	-1.665099	-1.120172	1.917315
H	4.051213	-0.738316	1.865789
H	5.425893	1.139636	0.897714
H	-4.500487	1.581814	-1.681265
H	-1.288273	3.462720	0.477638
H	5.692124	2.367076	-1.561094
H	4.928438	3.482869	-0.445335
H	4.196855	3.192147	-2.032858
H	-3.214218	3.611499	-1.080775

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	1.444204
S1	O4	1.445451
S1	N7	1.654410
S1	C11	1.771522
F2	C17	1.330292
F3	C18	1.335910
N6	C14	1.352726
N6	N8	1.331580
N6	C12	1.372410
N7	C13	1.409830
N7	H23	1.016984
N8	C11	1.311297
N9	C12	1.322340
N9	C11	1.329464
N10	C15	1.310810
N10	C12	1.330940
C13	C17	1.389891
C13	C18	1.390783
C14	C16	1.354168
C14	H24	1.080312
C15	C16	1.424814
C15	C21	1.488900
C16	H25	1.080050
C17	C19	1.380321
C18	C20	1.377107
C19	C22	1.386656
C19	H26	1.081687
C20	C22	1.387204
C20	H27	1.081687
C21	H28	1.091487
C21	H30	1.087281
C21	H29	1.091354
C22	H31	1.081301

Solvation input


CPCM Dielectric	-0.04583103Eh
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	-1484.88832479	Eh
Nuclear Repulsion	2052.21041956	Eh
Electronic Energy	-3537.09874435	Eh
One Electron Energy	-6116.35791754	Eh
Two Electron Energy	2579.25917319	Eh
Potential Energy	-2964.77317925	Eh
Kinetic Energy	1479.88485445	Eh
Virial Ratio	2.00338099
Dispersion correction	-0.015390274	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.75829	-13.68907	3.06921
y	15.30902	-11.61237	3.69666
z	-1.97994	3.79222	1.81228
μ [Debye]			13.05250

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1484.88832479	Eh
Final Single Point Energy	-1484.90371507
CPCM Dielectric	-0.04583103	Eh
Nuclear Repulsion	2052.21041956	Eh
Dispersion correction	-0.015390274	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License