saflufenacil_CONF208_octanol

Title:	saflufenacil_CONF208_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362500
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H17ClF4N4O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
saflufenacil_CONF208_octanol
Cl	-3.186400	3.505836	-0.120452
S	-4.005473	-1.808593	0.915526
F	1.803461	3.571556	0.040882
F	6.691658	-0.312565	-0.523909
F	6.523828	-0.530285	1.600021
F	5.928774	-2.146153	0.326948
O	-5.280442	-1.168377	1.140903
O	-3.475292	-2.722879	1.906274
O	-3.723867	0.618488	-0.777318
O	2.035631	0.418899	-1.968460
O	2.139443	1.372853	2.450567
N	-4.004395	-2.484645	-0.545313
N	-2.800177	-0.617147	0.873027
N	2.084104	0.863726	0.244960
N	3.843999	-0.292712	-0.791835
C	-5.107774	-2.279869	-1.508525
C	-6.011973	-3.502350	-1.525710
C	-4.576409	-1.947527	-2.894412
C	-2.816628	-3.212052	-0.965235
C	0.804354	1.465961	0.139291
C	-1.602104	1.296282	0.055501
C	-2.815355	0.430378	-0.001370
C	-0.346872	0.705274	0.151805
C	2.622777	0.337299	-0.914897
C	4.528505	-0.247808	0.396914
C	2.698072	0.881756	1.494016
C	0.695010	2.840670	0.043494
C	4.013351	0.295450	1.510021
C	-1.675084	2.686932	-0.044533
C	-0.530373	3.466103	-0.040075
C	4.351533	-0.918740	-2.016616
C	5.931545	-0.817077	0.447663
H	-5.686635	-1.424866	-1.166535
H	-5.471600	-4.399174	-1.835279
H	-6.444204	-3.686794	-0.541726
H	-6.833618	-3.353840	-2.227753
H	-3.889348	-1.102407	-2.877704
H	-5.414943	-1.676488	-3.536472
H	-4.072107	-2.794233	-3.362145
H	-2.145415	-2.590566	-1.560130
H	-3.115405	-4.075061	-1.558001
H	-2.266524	-3.594339	-0.108741
H	-2.088257	-0.687929	1.591716
H	-0.252930	-0.371664	0.217989
H	4.556460	0.326756	2.440986
H	-0.585485	4.544854	-0.100384
H	4.894322	-0.201978	-2.629645
H	3.512369	-1.301463	-2.586879
H	4.984737	-1.766800	-1.789291

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C29	1.720594
S2	O7	1.444374
S2	N13	1.695314
S2	O8	1.448652
S2	N12	1.609689
F3	C27	1.327729
F4	C32	1.332763
F5	C32	1.327018
F6	C32	1.334550
O9	C22	1.209494
O10	C24	1.208881
O11	C26	1.211706
N12	C16	1.478904
N12	C19	1.454732
N13	C22	1.364591
N13	H43	1.014078
N14	C26	1.391913
N14	C20	1.418313
N14	C24	1.382954
N15	C31	1.466148
N15	C25	1.372476
N15	C24	1.379653
C16	C18	1.521014
C16	C17	1.520635
C16	H33	1.087689
C17	H36	1.090880
C17	H34	1.091847
C17	H35	1.090444
C18	H37	1.089293
C18	H38	1.090341
C18	H39	1.090874
C19	H42	1.087354
C19	H40	1.091179
C19	H41	1.088772
C20	C27	1.382374
C20	C23	1.379899
C21	C23	1.390745
C21	C29	1.396152
C21	C22	1.491644
C23	H44	1.083052
C25	C28	1.341462
C25	C32	1.514980
C26	C28	1.440128
C27	C30	1.378301
C28	H45	1.078259
C29	C30	1.384735
C30	H46	1.081840
C31	H47	1.088197
C31	H48	1.084377
C31	H49	1.082511

Solvation input


CPCM Dielectric	-0.05462836Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
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	-2511.23170658	Eh
Nuclear Repulsion	3858.71623107	Eh
Electronic Energy	-6369.94793766	Eh
One Electron Energy	-11131.30546221	Eh
Two Electron Energy	4761.35752455	Eh
Potential Energy	-5014.56030652	Eh
Kinetic Energy	2503.32859994	Eh
Virial Ratio	2.00315704
Dispersion correction	-0.028747943	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.21190	46.55176	3.33986
y	-31.81130	30.18648	-1.62482
z	-21.53336	19.53980	-1.99357
μ [Debye]			10.71453

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.23170658	Eh
Final Single Point Energy	-2511.26045453
CPCM Dielectric	-0.05462836	Eh
Nuclear Repulsion	3858.71623107	Eh
Dispersion correction	-0.028747943	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License