saflufenacil_CONF130_water

Title:	saflufenacil_CONF130_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362483
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_CONF130_water
Cl	-3.279151	2.317556	-0.210361
S	-4.603785	-1.716523	0.892095
F	1.591306	3.377786	0.090688
F	7.196456	0.697282	-0.430838
F	7.013001	0.060485	1.605003
F	6.756225	-1.366650	0.030947
O	-5.556875	-1.098625	1.792064
O	-4.066234	-3.017570	1.224851
O	-2.039925	-1.646680	-0.603771
O	2.464531	0.668863	-1.983040
O	2.347917	1.030987	2.519387
N	-5.167792	-1.745269	-0.612642
N	-3.345304	-0.575702	0.892331
N	2.405110	0.781123	0.270196
N	4.382047	0.196309	-0.855208
C	-4.953357	-2.902488	-1.510861
C	-4.468485	-2.457960	-2.881928
C	-6.229906	-3.721561	-1.602901
C	-5.720697	-0.514751	-1.162488
C	1.027873	1.116067	0.189618
C	-1.297031	0.473581	0.117437
C	-2.255558	-0.671177	0.085952
C	0.052996	0.141879	0.192604
C	3.054477	0.560305	-0.931084
C	5.031079	0.204342	0.354891
C	3.000499	0.783800	1.525071
C	0.648462	2.443686	0.095177
C	4.405907	0.476501	1.510676
C	-1.639978	1.819915	-0.000047
C	-0.673980	2.812989	-0.009656
C	5.034568	-0.071019	-2.142232
C	6.514350	-0.104136	0.386690
H	-4.173836	-3.519957	-1.071144
H	-5.237609	-1.924780	-3.441234
H	-3.584614	-1.824766	-2.821107
H	-4.201828	-3.342736	-3.459568
H	-6.531159	-4.093848	-0.623752
H	-6.077600	-4.581409	-2.255675
H	-7.051532	-3.132706	-2.014442
H	-6.562611	-0.760606	-1.806440
H	-4.981776	0.039305	-1.741726
H	-6.102915	0.131096	-0.376359
H	-3.456955	0.201813	1.533765
H	0.348661	-0.896624	0.262581
H	4.921788	0.477310	2.457177
H	-0.940815	3.856296	-0.110785
H	4.309727	-0.509435	-2.816513
H	5.831939	-0.792788	-2.035026
H	5.417759	0.844910	-2.584130

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	1.725910
S2	N13	1.698601
S2	O7	1.449180
S2	O8	1.446517
S2	N12	1.607222
F3	C27	1.327222
F4	C32	1.332626
F5	C32	1.326665
F6	C32	1.333791
O9	C22	1.214011
O10	C24	1.210963
O11	C26	1.214755
N12	C16	1.480519
N12	C19	1.456780
N13	C22	1.359010
N13	H43	1.014117
N14	C24	1.383297
N14	C26	1.388959
N14	C20	1.419670
N15	C24	1.378656
N15	C31	1.467542
N15	C25	1.373188
C16	C18	1.519516
C16	H33	1.087323
C16	C17	1.520701
C17	H35	1.088973
C17	H36	1.089772
C17	H34	1.090255
C18	H37	1.089993
C18	H39	1.091414
C18	H38	1.090252
C19	H41	1.090183
C19	H42	1.086834
C19	H40	1.088089
C20	C27	1.383996
C20	C23	1.378200
C21	C23	1.392210
C21	C29	1.394285
C21	C22	1.493398
C23	H44	1.082037
C25	C32	1.515342
C25	C28	1.341920
C26	C28	1.438684
C27	C30	1.377036
C28	H45	1.077960
C29	C30	1.385439
C30	H46	1.081627
C31	H48	1.080853
C31	H47	1.082709
C31	H49	1.086754

Solvation input


CPCM Dielectric	-0.06144431Eh
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	-2511.22542752	Eh
Nuclear Repulsion	3834.56123822	Eh
Electronic Energy	-6345.78666575	Eh
One Electron Energy	-11083.48914616	Eh
Two Electron Energy	4737.70248042	Eh
Potential Energy	-5014.53621869	Eh
Kinetic Energy	2503.31079116	Eh
Virial Ratio	2.00316167
Dispersion correction	-0.029532011	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-52.43473	53.91067	1.47594
y	-23.87233	25.21625	1.34392
z	-22.30562	19.94374	-2.36187
μ [Debye]			7.86026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.22542752	Eh
Final Single Point Energy	-2511.25495953
CPCM Dielectric	-0.06144431	Eh
Nuclear Repulsion	3834.56123822	Eh
Dispersion correction	-0.029532011	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License