saflufenacil_CONF211_water

Title:	saflufenacil_CONF211_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467350
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C17H16ClF4N4O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
saflufenacil_CONF211_water
Cl	-3.701265	-2.258145	-1.690625
S	-3.223039	1.567182	0.432382
F	1.084489	-2.969143	-0.388612
F	6.209415	1.633040	-0.641514
F	5.334924	2.414299	1.151651
F	6.276481	0.474185	1.155918
O	-4.282248	2.408545	0.997691
O	-1.855046	2.031606	0.691546
O	-3.138225	0.648302	-3.178610
O	1.323728	-0.640877	1.617043
O	2.205133	-0.065348	-2.781450
N	-3.334574	0.029658	1.075899
N	-3.558523	1.450274	-1.130341
N	1.755069	-0.305163	-0.572093
N	3.348608	0.245365	1.067336
C	-2.415415	-0.307958	2.176244
C	-2.405441	-1.812512	2.407420
C	-2.712117	0.433730	3.475184
C	-4.703818	-0.450680	1.189672
C	0.443424	-0.768711	-0.870008
C	-1.839171	-0.313859	-1.502304
C	-2.900978	0.649444	-1.969225
C	-0.547466	0.121679	-1.247605
C	2.099588	-0.258238	0.767507
C	4.182225	0.677560	0.063357
C	2.575983	0.061340	-1.631330
C	0.136208	-2.112444	-0.766088
C	3.851030	0.600314	-1.234013
C	-2.103742	-1.673191	-1.398381
C	-1.132065	-2.584955	-1.025362
C	3.745337	0.233003	2.480663
C	5.514660	1.300264	0.440126
H	-1.416590	-0.037866	1.835102
H	-1.546450	-2.068900	3.027539
H	-3.298648	-2.159897	2.928107
H	-2.315494	-2.364968	1.472790
H	-2.619421	1.513728	3.363374
H	-2.007730	0.125429	4.249160
H	-3.716282	0.213505	3.841513
H	-4.701106	-1.535739	1.261278
H	-5.268410	-0.201428	0.293284
H	-5.239302	-0.049640	2.054495
H	-0.302821	1.171375	-1.334606
H	4.506811	0.943289	-2.017960
H	-1.351416	-3.639420	-0.926310
H	4.079545	1.213655	2.802156
H	4.516411	-0.510889	2.660125
H	2.882836	-0.025534	3.079959

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
Cl1	C29	1.726168
S2	O7	1.466080
S2	N13	1.602598
S2	O8	1.467740
S2	N12	1.670489
F3	C27	1.332538
F4	C32	1.327919
F5	C32	1.334034
F6	C32	1.332342
O9	C22	1.232436
O10	C24	1.212470
O11	C26	1.215054
N12	C19	1.455506
N12	C16	1.472955
N13	C22	1.333199
N14	C24	1.383988
N14	C20	1.422689
N14	C26	1.389319
N15	C31	1.468005
N15	C25	1.374658
N15	C24	1.379697
C16	H33	1.089486
C16	C17	1.522243
C16	C18	1.524919
C17	H36	1.089418
C17	H34	1.090022
C17	H35	1.090692
C18	H37	1.089720
C18	H38	1.090986
C18	H39	1.091349
C19	H41	1.088302
C19	H40	1.087423
C19	H42	1.093387
C20	C23	1.384643
C20	C27	1.382317
C21	C29	1.388734
C21	C22	1.507780
C21	C23	1.386747
C23	H43	1.081333
C25	C32	1.518255
C25	C28	1.341203
C26	C28	1.440173
C27	C30	1.378044
C28	H44	1.078079
C29	C30	1.383695
C30	H45	1.081583
C31	H46	1.084772
C31	H48	1.081621
C31	H47	1.086341

Solvation input


CPCM Dielectric	-0.14458748Eh
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	-2510.75681860	Eh
Nuclear Repulsion	4060.85225006	Eh
Electronic Energy	-6571.60906866	Eh
One Electron Energy	-11566.73978372	Eh
Two Electron Energy	4995.13071506	Eh
Potential Energy	-5013.66307472	Eh
Kinetic Energy	2502.90625612	Eh
Virial Ratio	2.00313658

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-29.47142	36.93643	7.46501
y	-5.48921	1.84711	-3.64210
z	28.11928	-23.79379	4.32549
μ [Debye]			23.80365

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2510.7568186	Eh
Dispersion correction	-0.03473836	Eh
Final Single Point Energy	-2510.79155696	Eh
CPCM Dielectric	-0.14458748	Eh
Nuclear Repulsion	4060.85225006	Eh

Report data

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