saflufenacil_CONF80_gas

Title:	saflufenacil_CONF80_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362528
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_CONF80_gas
Cl	-3.269363	2.825425	-0.111318
S	-3.435658	-2.548405	-0.548907
F	1.692407	3.487905	-0.137762
F	6.793003	-0.127854	1.845996
F	6.303828	-1.814156	0.616769
F	7.045615	0.006894	-0.278745
O	-3.095247	-3.248974	0.660892
O	-3.158986	-3.099318	-1.854908
O	-3.363590	-0.062719	1.222926
O	2.229936	0.075484	-1.792532
O	2.354213	1.715919	2.427560
N	-4.978663	-2.077636	-0.466775
N	-2.507371	-1.112632	-0.599597
N	2.284609	0.858363	0.325798
N	4.162072	-0.203044	-0.618769
C	-5.581060	-1.417245	-1.634483
C	-6.173244	-0.063834	-1.263455
C	-6.601493	-2.335296	-2.293379
C	-5.720346	-2.124089	0.781838
C	0.944318	1.301416	0.188840
C	-1.428091	0.863966	0.192230
C	-2.539055	-0.127634	0.350407
C	-0.115322	0.421522	0.280038
C	2.850835	0.234018	-0.773976
C	4.840622	0.025760	0.556248
C	2.925053	1.138831	1.540503
C	0.677347	2.642558	-0.016904
C	4.288486	0.658624	1.599898
C	-1.663809	2.223453	0.013732
C	-0.614163	3.119198	-0.103857
C	4.771863	-0.822413	-1.796573
C	6.261979	-0.481400	0.683155
H	-4.781880	-1.238153	-2.355640
H	-5.444624	0.571260	-0.760871
H	-6.500744	0.449132	-2.167808
H	-7.044264	-0.162160	-0.614613
H	-6.138421	-3.275274	-2.589005
H	-7.016440	-1.864460	-3.185000
H	-7.434570	-2.556699	-1.624403
H	-5.249234	-2.813440	1.473623
H	-6.724795	-2.494644	0.578134
H	-5.782466	-1.147728	1.258469
H	-1.838769	-1.064652	-1.356457
H	0.087603	-0.629160	0.445393
H	4.825736	0.828998	2.517923
H	-0.794096	4.173322	-0.261507
H	5.433985	-0.127415	-2.308857
H	3.978359	-1.102316	-2.478250
H	5.316163	-1.721534	-1.529622

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	1.719247
S2	N12	1.615312
S2	O7	1.438850
S2	O8	1.444192
S2	N13	1.710477
F3	C27	1.326486
F4	C32	1.326341
F5	C32	1.335064
F6	C32	1.333330
O9	C22	1.202232
O10	C24	1.203372
O11	C26	1.202397
N12	C19	1.453026
N12	C16	1.470558
N13	C22	1.368844
N13	H43	1.011023
N14	C24	1.385612
N14	C26	1.401549
N14	C20	1.418250
N15	C24	1.390847
N15	C31	1.463791
N15	C25	1.376026
C16	H33	1.091252
C16	C18	1.522578
C16	C17	1.523176
C17	H34	1.089414
C17	H35	1.090066
C17	H36	1.090569
C18	H37	1.088756
C18	H38	1.090347
C18	H39	1.091130
C19	H40	1.084305
C19	H41	1.089828
C19	H42	1.088263
C20	C23	1.380350
C20	C27	1.382847
C21	C23	1.388103
C21	C29	1.391269
C21	C22	1.497508
C23	H44	1.082799
C25	C32	1.514454
C25	C28	1.339618
C26	C28	1.446747
C27	C30	1.379400
C28	H45	1.077235
C29	C30	1.384898
C30	H46	1.080929
C31	H47	1.088055
C31	H49	1.084409
C31	H48	1.082902

Total SCF energy

	Value	Units
Total Energy	-2511.19807070	Eh
Nuclear Repulsion	3844.54335822	Eh
Electronic Energy	-6355.74142892	Eh
One Electron Energy	-11103.57246101	Eh
Two Electron Energy	4747.83103209	Eh
Potential Energy	-5014.61246656	Eh
Kinetic Energy	2503.41439587	Eh
Virial Ratio	2.00310922
Dispersion correction	-0.029366030	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-58.44202	59.01770	0.57568
y	-18.26241	18.76381	0.50140
z	-15.18097	13.95939	-1.22158
μ [Debye]			3.66147

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.1980707	Eh
Final Single Point Energy	-2511.22743673
Nuclear Repulsion	3844.54335822	Eh
Dispersion correction	-0.029366030	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License