saflufenacil_CONF162_water

Title:	saflufenacil_CONF162_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362473
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_CONF162_water
Cl	-3.191930	2.967833	1.027887
S	-5.049789	-0.760003	-0.213359
F	1.758209	3.436065	0.559450
F	6.175539	-1.493502	-1.351077
F	7.053140	0.135580	-0.237328
F	6.422663	-1.647278	0.769737
O	-5.881656	0.020933	-1.105591
O	-5.441689	-0.940310	1.166798
O	-2.504614	-1.052649	1.350947
O	2.320295	1.556518	-1.822294
O	2.145806	-0.036183	2.410870
N	-4.755998	-2.202088	-0.875709
N	-3.605452	0.135875	-0.228006
N	2.236292	0.751102	0.284741
N	4.184212	0.538703	-1.010864
C	-4.475162	-3.397972	-0.045694
C	-3.096264	-3.977960	-0.322771
C	-5.569896	-4.429524	-0.265069
C	-4.334759	-2.226877	-2.272038
C	0.917549	1.261328	0.406842
C	-1.463377	0.916732	0.568715
C	-2.567979	-0.085550	0.621378
C	-0.174245	0.418071	0.417344
C	2.883851	0.984108	-0.915772
C	4.733047	-0.213479	-0.001490
C	2.776119	0.081610	1.379759
C	0.710059	2.621707	0.562538
C	4.095325	-0.447834	1.155120
C	-1.633034	2.289120	0.736049
C	-0.550231	3.151968	0.728280
C	4.875169	0.850546	-2.267414
C	6.110702	-0.808753	-0.209785
H	-4.504827	-3.088551	0.996175
H	-2.895592	-4.764780	0.404412
H	-3.029304	-4.427719	-1.313892
H	-2.307031	-3.233169	-0.229789
H	-6.548358	-4.030921	0.001371
H	-5.383002	-5.304980	0.357532
H	-5.606205	-4.765451	-1.302822
H	-4.878566	-1.491581	-2.858681
H	-4.573426	-3.203338	-2.687693
H	-3.264328	-2.050398	-2.386669
H	-3.573052	0.898206	-0.896992
H	-0.022243	-0.646737	0.295083
H	4.535557	-1.030542	1.948438
H	-0.675219	4.217553	0.866598
H	4.477014	1.776391	-2.663666
H	4.730821	0.063380	-3.003065
H	5.931513	1.015229	-2.097944

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	1.725102
S2	N12	1.613887
S2	O8	1.446005
S2	N13	1.699683
S2	O7	1.448427
F3	C27	1.327331
F4	C32	1.332529
F5	C32	1.334434
F6	C32	1.326615
O9	C22	1.213081
O10	C24	1.211210
O11	C26	1.214232
N12	C19	1.458695
N12	C16	1.482543
N13	H43	1.014761
N13	C22	1.358982
N14	C20	1.419268
N14	C24	1.383783
N14	C26	1.392371
N15	C24	1.377812
N15	C31	1.467510
N15	C25	1.373257
C16	H33	1.087250
C16	C18	1.520088
C16	C17	1.521354
C17	H36	1.089150
C17	H35	1.090453
C17	H34	1.090023
C18	H39	1.091374
C18	H37	1.089616
C18	H38	1.090406
C19	H41	1.087753
C19	H40	1.086525
C19	H42	1.090921
C20	C27	1.384891
C20	C23	1.379568
C21	C23	1.390481
C21	C22	1.492477
C21	C29	1.392922
C23	H44	1.082529
C25	C32	1.515147
C25	C28	1.341402
C26	C28	1.439124
C27	C30	1.377308
C28	H45	1.078289
C29	C30	1.384568
C30	H46	1.081770
C31	H47	1.082928
C31	H49	1.082452
C31	H48	1.087037

Solvation input


CPCM Dielectric	-0.06600845Eh
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	-2511.22542750	Eh
Nuclear Repulsion	3835.38000341	Eh
Electronic Energy	-6346.60543091	Eh
One Electron Energy	-11085.12358918	Eh
Two Electron Energy	4738.51815827	Eh
Potential Energy	-5014.52795860	Eh
Kinetic Energy	2503.30253110	Eh
Virial Ratio	2.00316498
Dispersion correction	-0.028814283	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.68687	44.03010	3.34323
y	-32.67742	31.86928	-0.80814
z	-15.21552	12.02758	-3.18794
μ [Debye]			11.92025

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.2254275	Eh
Final Single Point Energy	-2511.25424178
CPCM Dielectric	-0.06600845	Eh
Nuclear Repulsion	3835.38000341	Eh
Dispersion correction	-0.028814283	Eh

Report data

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