saflufenacil_CONF81_water

Title:	saflufenacil_CONF81_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362456
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_CONF81_water
Cl	-3.202593	1.503416	1.717002
S	-4.573091	-0.919690	-1.722892
F	1.700196	2.332607	2.155816
F	6.997980	-1.218396	0.118830
F	6.802937	-0.172200	-1.737388
F	7.241193	0.909482	0.081406
O	-3.989667	-1.667504	-2.814392
O	-5.513178	0.146386	-2.007494
O	-2.050985	-1.873610	-0.490018
O	2.431886	2.211887	-1.059577
O	2.425494	-1.341768	1.736688
N	-5.208256	-1.936451	-0.648790
N	-3.330184	-0.070020	-0.935004
N	2.446905	0.443668	0.342160
N	4.412020	1.138944	-0.739169
C	-5.871477	-1.361629	0.544147
C	-5.165458	-1.773472	1.826475
C	-7.344000	-1.737870	0.556872
C	-4.865565	-3.352982	-0.631580
C	1.077867	0.687622	0.622841
C	-1.262618	0.205463	0.297737
C	-2.244906	-0.679000	-0.393550
C	0.077796	-0.036788	0.012194
C	3.063155	1.325618	-0.527202
C	5.061315	0.076829	-0.160221
C	3.056772	-0.628699	0.982916
C	0.732489	1.651550	1.554361
C	4.450213	-0.788365	0.663298
C	-1.573696	1.184843	1.240203
C	-0.580647	1.913301	1.874570
C	5.037594	2.067580	-1.688319
C	6.540025	-0.102866	-0.432927
H	-5.805133	-0.275485	0.467650
H	-4.099053	-1.551431	1.796992
H	-5.594891	-1.220442	2.661603
H	-5.289065	-2.835839	2.038984
H	-7.850259	-1.384949	-0.340994
H	-7.832637	-1.282922	1.418723
H	-7.484556	-2.817077	0.631123
H	-4.070864	-3.583647	0.074834
H	-4.568701	-3.692079	-1.618166
H	-5.755430	-3.914378	-0.352362
H	-3.421008	0.939640	-0.937404
H	0.344209	-0.797764	-0.709568
H	4.971993	-1.612571	1.122266
H	-0.819518	2.662995	2.616573
H	4.965929	1.688706	-2.705649
H	6.072583	2.254681	-1.433888
H	4.527392	3.021308	-1.630886

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	1.726885
S2	O8	1.449579
S2	N13	1.699272
S2	N12	1.609637
S2	O7	1.446023
F3	C27	1.327420
F4	C32	1.326109
F5	C32	1.332497
F6	C32	1.334550
O9	C22	1.214086
O10	C24	1.211361
O11	C26	1.214558
N12	C19	1.457496
N12	C16	1.481007
N13	H43	1.013740
N13	C22	1.357150
N14	C26	1.390136
N14	C20	1.418647
N14	C24	1.383253
N15	C24	1.378120
N15	C31	1.467853
N15	C25	1.372900
C16	H33	1.090854
C16	C18	1.519883
C16	C17	1.520672
C17	H36	1.090441
C17	H34	1.089675
C17	H35	1.089814
C18	H37	1.089502
C18	H39	1.090851
C18	H38	1.090198
C19	H40	1.088015
C19	H41	1.084651
C19	H42	1.088571
C20	C23	1.377607
C20	C27	1.384259
C21	C23	1.391736
C21	C22	1.491658
C21	C29	1.394345
C23	H44	1.082128
C25	C32	1.514345
C25	C28	1.341712
C26	C28	1.438515
C27	C30	1.376726
C28	H45	1.078064
C29	C30	1.385359
C30	H46	1.081512
C31	H47	1.087953
C31	H48	1.082102
C31	H49	1.083144

Solvation input


CPCM Dielectric	-0.06194442Eh
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	-2511.22642615	Eh
Nuclear Repulsion	3845.53852260	Eh
Electronic Energy	-6356.76494875	Eh
One Electron Energy	-11105.37236904	Eh
Two Electron Energy	4748.60742029	Eh
Potential Energy	-5014.54543694	Eh
Kinetic Energy	2503.31901080	Eh
Virial Ratio	2.00315877
Dispersion correction	-0.030085989	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-55.91141	57.29960	1.38819
y	-16.86194	18.00004	1.13810
z	0.11493	1.41441	1.52934
μ [Debye]			5.99413

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.22642615	Eh
Final Single Point Energy	-2511.25651214
CPCM Dielectric	-0.06194442	Eh
Nuclear Repulsion	3845.5385226	Eh
Dispersion correction	-0.030085989	Eh

Report data

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