saflufenacil_CONF82_water

Title:	saflufenacil_CONF82_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362455
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_CONF82_water
Cl	-3.317903	1.693143	1.274020
S	-4.617696	-1.226088	-1.749880
F	1.567774	2.544440	1.838798
F	6.787134	-0.286157	-1.593965
F	7.215031	0.787595	0.232134
F	6.879227	-1.328842	0.271429
O	-4.065712	-2.161238	-2.705566
O	-5.575908	-0.231546	-2.193757
O	-2.081121	-1.937853	-0.402275
O	2.475344	2.210856	-1.164292
O	2.254412	-1.255174	1.732106
N	-5.205991	-2.036202	-0.490527
N	-3.362836	-0.243444	-1.155321
N	2.377768	0.475454	0.272301
N	4.415190	1.110256	-0.710042
C	-5.792527	-1.260414	0.626602
C	-5.063118	-1.530983	1.933684
C	-7.281259	-1.539387	0.739340
C	-4.892565	-3.443316	-0.270019
C	0.999128	0.750426	0.462323
C	-1.329843	0.237007	0.094861
C	-2.286256	-0.744955	-0.496212
C	0.020831	-0.035299	-0.106601
C	3.060819	1.326810	-0.578523
C	5.008198	0.044289	-0.078884
C	2.934383	-0.581095	0.984914
C	0.620508	1.810170	1.268688
C	4.337241	-0.781307	0.738117
C	-1.673258	1.318922	0.904515
C	-0.702981	2.112074	1.496193
C	5.128760	2.022364	-1.612440
C	6.487299	-0.196658	-0.298844
H	-5.667693	-0.201810	0.394474
H	-5.240728	-2.543413	2.297614
H	-3.987375	-1.382233	1.846046
H	-5.430781	-0.841688	2.693513
H	-7.801357	-1.291346	-0.185291
H	-7.709812	-0.934279	1.538564
H	-7.477640	-2.585954	0.976817
H	-5.756772	-3.912001	0.196322
H	-4.026443	-3.586315	0.372445
H	-4.722775	-3.953213	-1.212294
H	-3.461104	0.751706	-1.325557
H	0.312497	-0.872428	-0.727169
H	4.813944	-1.609319	1.237573
H	-0.967380	2.939914	2.140155
H	6.106934	2.272001	-1.219787
H	4.572693	2.948636	-1.679758
H	5.218360	1.597304	-2.608994

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	1.726683
S2	O8	1.450624
S2	N13	1.701106
S2	O7	1.446557
S2	N12	1.608834
F3	C27	1.327212
F4	C32	1.332385
F5	C32	1.334273
F6	C32	1.326898
O9	C22	1.214047
O10	C24	1.211381
O11	C26	1.214512
N12	C19	1.458365
N12	C16	1.481165
N13	H43	1.014377
N13	C22	1.358294
N14	C26	1.390659
N14	C20	1.418579
N14	C24	1.383932
N15	C24	1.377866
N15	C31	1.468143
N15	C25	1.373428
C16	H33	1.090921
C16	C18	1.518835
C16	C17	1.521088
C17	H34	1.090415
C17	H35	1.089509
C17	H36	1.089791
C18	H37	1.089481
C18	H39	1.090992
C18	H38	1.090217
C19	H41	1.087831
C19	H42	1.084761
C19	H40	1.088115
C20	C23	1.377717
C20	C27	1.384426
C21	C23	1.392501
C21	C22	1.492763
C21	C29	1.394279
C23	H44	1.082108
C25	C32	1.514654
C25	C28	1.341373
C26	C28	1.438403
C27	C30	1.376418
C28	H45	1.078103
C29	C30	1.385861
C30	H46	1.081625
C31	H47	1.083199
C31	H49	1.087117
C31	H48	1.082461

Solvation input


CPCM Dielectric	-0.06225314Eh
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	-2511.22577588	Eh
Nuclear Repulsion	3852.19667498	Eh
Electronic Energy	-6363.42245086	Eh
One Electron Energy	-11118.66944124	Eh
Two Electron Energy	4755.24699038	Eh
Potential Energy	-5014.52711418	Eh
Kinetic Energy	2503.30133830	Eh
Virial Ratio	2.00316559
Dispersion correction	-0.030384811	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-54.50807	56.05394	1.54587
y	-15.62184	17.13888	1.51704
z	2.60131	-1.09171	1.50959
μ [Debye]			6.71054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.22577588	Eh
Final Single Point Energy	-2511.25616069
CPCM Dielectric	-0.06225314	Eh
Nuclear Repulsion	3852.19667498	Eh
Dispersion correction	-0.030384811	Eh

Report data

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