saflufenacil_CONF129_gas

Title:	saflufenacil_CONF129_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362537
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_CONF129_gas
Cl	-3.278781	2.562182	0.388732
S	-4.634040	-1.689338	0.757116
F	1.629189	3.433946	0.675287
F	6.936741	-0.476660	1.408789
F	6.485820	-1.623061	-0.345545
F	7.162403	0.418372	-0.525003
O	-5.615410	-1.146182	1.665661
O	-4.014406	-2.965153	0.987642
O	-2.083177	-1.350455	-0.766842
O	2.353341	0.947752	-1.917342
O	2.419176	0.842460	2.604571
N	-5.196948	-1.648547	-0.760952
N	-3.428618	-0.478574	0.821408
N	2.371484	0.816919	0.337687
N	4.284428	0.266535	-0.919120
C	-4.815724	-2.668833	-1.756417
C	-4.391158	-2.033048	-3.072990
C	-5.956280	-3.659453	-1.945565
C	-5.975565	-0.498839	-1.179324
C	1.006878	1.205855	0.357262
C	-1.342293	0.639941	0.247507
C	-2.316587	-0.479407	0.036432
C	0.001286	0.277701	0.206357
C	2.962488	0.700838	-0.910697
C	4.961953	0.063299	0.260700
C	3.008992	0.656094	1.572763
C	0.665077	2.535081	0.534777
C	4.392787	0.242955	1.461148
C	-1.647510	1.988801	0.412103
C	-0.650786	2.941982	0.555122
C	4.901142	0.134068	-2.240070
C	6.402387	-0.405976	0.196954
H	-3.955441	-3.200908	-1.357867
H	-4.024755	-2.812974	-3.740514
H	-5.218511	-1.538034	-3.584131
H	-3.584179	-1.316706	-2.932655
H	-6.203324	-4.150811	-1.005520
H	-5.674003	-4.429584	-2.664225
H	-6.857544	-3.173485	-2.324692
H	-6.487148	-0.052542	-0.331038
H	-6.743309	-0.822367	-1.880789
H	-5.361479	0.264012	-1.663143
H	-3.574936	0.226876	1.528854
H	0.259905	-0.761021	0.051320
H	4.929149	0.081297	2.381426
H	-0.894486	3.988620	0.670848
H	5.472126	-0.785120	-2.313650
H	5.539677	0.985909	-2.465875
H	4.109474	0.096361	-2.978263

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	1.729265
S2	O8	1.436939
S2	N12	1.619586
S2	N13	1.709715
S2	O7	1.443454
F3	C27	1.325599
F4	C32	1.326301
F5	C32	1.335126
F6	C32	1.333565
O9	C22	1.207665
O10	C24	1.202232
O11	C26	1.203014
N12	C16	1.475556
N12	C19	1.450210
N13	C22	1.361176
N13	H43	1.009727
N14	C24	1.386082
N14	C20	1.419086
N14	C26	1.399176
N15	C31	1.463828
N15	C25	1.375616
N15	C24	1.391480
C16	H33	1.087213
C16	C17	1.522446
C16	C18	1.522489
C17	H35	1.091246
C17	H34	1.090011
C17	H36	1.088143
C18	H39	1.091869
C18	H38	1.090529
C18	H37	1.089104
C19	H42	1.092302
C19	H40	1.086502
C19	H41	1.089107
C20	C27	1.383901
C20	C23	1.376756
C21	C23	1.392162
C21	C22	1.498913
C21	C29	1.392721
C23	H44	1.081602
C25	C32	1.516289
C25	C28	1.340635
C26	C28	1.448458
C27	C30	1.377490
C28	H45	1.077371
C29	C30	1.386531
C30	H46	1.080848
C31	H47	1.084594
C31	H49	1.083092
C31	H48	1.088278

Total SCF energy

	Value	Units
Total Energy	-2511.19901315	Eh
Nuclear Repulsion	3828.84710077	Eh
Electronic Energy	-6340.04611391	Eh
One Electron Energy	-11072.23293890	Eh
Two Electron Energy	4732.18682499	Eh
Potential Energy	-5014.59306800	Eh
Kinetic Energy	2503.39405486	Eh
Virial Ratio	2.00311775
Dispersion correction	-0.029004729	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-51.94331	52.92196	0.97865
y	-21.37204	22.22855	0.85651
z	-24.87363	23.27688	-1.59675
μ [Debye]			5.23449

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.19901315	Eh
Final Single Point Energy	-2511.22801788
Nuclear Repulsion	3828.84710077	Eh
Dispersion correction	-0.029004729	Eh

Report data

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