saflufenacil_CONF143_water

Title:	saflufenacil_CONF143_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362479
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_CONF143_water
Cl	-3.174082	3.314088	1.285197
S	-4.224557	-1.080169	-1.597774
F	1.807227	3.108747	1.533486
F	6.838911	-0.022782	0.194472
F	6.099587	-1.994240	0.584338
F	6.071776	-1.236242	-1.419329
O	-3.686735	-1.648801	-2.817355
O	-5.334775	-0.156194	-1.669541
O	-3.860011	0.423618	0.928093
O	2.345301	2.017565	-1.333136
O	1.677173	-0.749933	2.184213
N	-4.578840	-2.257570	-0.557206
N	-2.881379	-0.232457	-0.998583
N	2.023695	0.641176	0.428447
N	4.086855	0.705601	-0.693859
C	-3.591221	-3.341786	-0.358941
C	-4.239959	-4.693736	-0.611001
C	-2.941965	-3.271004	1.014865
C	-5.642781	-2.108447	0.427815
C	0.751692	1.237589	0.626770
C	-1.655487	1.192219	0.500150
C	-2.904446	0.445438	0.183367
C	-0.418914	0.592686	0.283819
C	2.796520	1.175270	-0.588617
C	4.507771	-0.338293	0.092184
C	2.421036	-0.362059	1.305887
C	0.677905	2.497253	1.194554
C	3.741509	-0.876548	1.053007
C	-1.691181	2.471385	1.057734
C	-0.525311	3.135079	1.400107
C	4.901534	1.333391	-1.741113
C	5.893977	-0.902772	-0.141028
H	-2.808017	-3.208900	-1.105327
H	-3.483905	-5.476145	-0.546681
H	-5.009293	-4.922490	0.127269
H	-4.687484	-4.741773	-1.603151
H	-2.168195	-4.035687	1.082515
H	-3.656169	-3.457880	1.817289
H	-2.466576	-2.306235	1.193374
H	-5.267622	-1.825184	1.408900
H	-6.166132	-3.058670	0.514388
H	-6.369437	-1.371156	0.105469
H	-2.105410	-0.128686	-1.644677
H	-0.360895	-0.399159	-0.146745
H	4.080960	-1.693318	1.669536
H	-0.547901	4.131336	1.820653
H	4.767447	0.834186	-2.696961
H	5.948012	1.341015	-1.470087
H	4.602584	2.369331	-1.841648

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	1.720722
S2	O7	1.449128
S2	O8	1.446190
S2	N13	1.697578
S2	N12	1.610767
F3	C27	1.328220
F4	C32	1.334108
F5	C32	1.326550
F6	C32	1.332992
O9	C22	1.211692
O10	C24	1.211350
O11	C26	1.214593
N12	C19	1.457558
N12	C16	1.479941
N13	H43	1.015054
N13	C22	1.362747
N14	C26	1.390777
N14	C24	1.384534
N14	C20	1.418814
N15	C24	1.377182
N15	C31	1.467843
N15	C25	1.372861
C16	H33	1.090027
C16	C17	1.520580
C16	C18	1.521146
C17	H35	1.090525
C17	H36	1.089471
C17	H34	1.089917
C18	H39	1.090247
C18	H37	1.089971
C18	H38	1.090364
C19	H42	1.084220
C19	H40	1.087892
C19	H41	1.088262
C20	C27	1.383682
C20	C23	1.379795
C21	C23	1.391169
C21	C29	1.395865
C21	C22	1.489272
C23	H44	1.082824
C25	C32	1.514791
C25	C28	1.341662
C26	C28	1.439547
C27	C30	1.377245
C28	H45	1.078169
C29	C30	1.384544
C30	H46	1.081618
C31	H47	1.086660
C31	H48	1.081032
C31	H49	1.082890

Solvation input


CPCM Dielectric	-0.06648545Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2511.22698413	Eh
Nuclear Repulsion	3866.39840614	Eh
Electronic Energy	-6377.62539027	Eh
One Electron Energy	-11146.69417350	Eh
Two Electron Energy	4769.06878323	Eh
Potential Energy	-5014.54466062	Eh
Kinetic Energy	2503.31767650	Eh
Virial Ratio	2.00315953
Dispersion correction	-0.029048308	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.84600	42.56800	3.72200
y	-30.78227	29.33758	-1.44469
z	-4.00104	4.15805	0.15701
μ [Debye]			10.15608

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.22698413	Eh
Final Single Point Energy	-2511.25603244
CPCM Dielectric	-0.06648545	Eh
Nuclear Repulsion	3866.39840614	Eh
Dispersion correction	-0.029048308	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License