flumetsulam_CONF18_octanol

Title:	flumetsulam_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430310
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_CONF18_octanol
S	-0.767422	-1.697473	-0.297467
F	-0.831932	1.985289	-0.814104
F	-4.105589	-1.168492	0.251026
O	-1.227121	-1.872133	1.061689
O	-0.605722	-2.818903	-1.196429
N	2.439013	0.198322	-0.756824
N	-1.775432	-0.629036	-1.034234
N	1.242023	-0.166435	-1.209665
N	1.604373	-1.033105	0.850438
N	3.793633	-0.109012	1.158722
C	0.810542	-0.886105	-0.203012
C	2.664605	-0.328691	0.490184
C	-2.433836	0.366558	-0.289691
C	3.345089	0.995440	-1.367732
C	4.696956	0.651083	0.588335
C	4.496182	1.234569	-0.695266
C	-1.964703	1.671264	-0.185347
C	-3.625970	0.067870	0.361219
C	-2.634963	2.641977	0.529198
C	-4.320480	1.005256	1.096421
C	5.970486	0.909770	1.315160
C	-3.812419	2.293648	1.173553
H	-1.598392	-0.464672	-2.020882
H	3.093943	1.387062	-2.342800
H	5.255292	1.864136	-1.135904
H	-2.240260	3.647588	0.583758
H	-5.242701	0.734334	1.592472
H	5.990069	0.390608	2.270218
H	6.099257	1.978900	1.493236
H	6.824135	0.582779	0.718901
H	-4.345703	3.041436	1.744300

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	1.446335
S1	N7	1.643310
S1	O4	1.445384
S1	C11	1.776854
F2	C17	1.333086
F3	C18	1.330702
N6	C12	1.372466
N6	N8	1.330751
N6	C14	1.352619
N7	C13	1.406786
N7	H23	1.015792
N8	C11	1.310516
N9	C12	1.322904
N9	C11	1.327228
N10	C12	1.330378
N10	C15	1.311136
C13	C18	1.390713
C13	C17	1.390407
C14	C16	1.354403
C14	H24	1.080370
C15	C16	1.424218
C15	C21	1.488984
C16	H25	1.080169
C17	C19	1.379169
C18	C20	1.378970
C19	H26	1.081675
C19	C22	1.386697
C20	H27	1.081645
C20	C22	1.387094
C21	H30	1.091405
C21	H29	1.091482
C21	H28	1.087221
C22	H31	1.081356

Solvation input


CPCM Dielectric	-0.04602377Eh
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	-1484.88705473	Eh
Nuclear Repulsion	2010.37804656	Eh
Electronic Energy	-3495.26510129	Eh
One Electron Energy	-6032.49425465	Eh
Two Electron Energy	2537.22915336	Eh
Potential Energy	-2964.77520231	Eh
Kinetic Energy	1479.88814758	Eh
Virial Ratio	2.00337790
Dispersion correction	-0.014320521	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.45099	-15.32514	2.12584
y	11.51018	-6.93212	4.57806
z	3.23782	-4.82785	-1.59003
μ [Debye]			13.45137

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1484.88705473	Eh
Final Single Point Energy	-1484.90137525
CPCM Dielectric	-0.04602377	Eh
Nuclear Repulsion	2010.37804656	Eh
Dispersion correction	-0.014320521	Eh

Report data

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