saflufenacil_CONF147_water

Title:	saflufenacil_CONF147_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362476
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_CONF147_water
Cl	-3.202357	3.323846	1.253262
S	-4.125385	-1.057528	-1.653590
F	1.782713	3.236753	1.484701
F	6.582358	0.037916	-0.935684
F	6.608838	-0.823519	1.024715
F	5.948558	-2.004905	-0.636214
O	-3.547682	-1.570568	-2.879853
O	-5.241024	-0.139148	-1.717419
O	-3.852427	0.402720	0.924872
O	1.825502	0.990389	-1.716612
O	2.262517	0.456784	2.757416
N	-4.498930	-2.282096	-0.677486
N	-2.807753	-0.226225	-0.979354
N	2.038115	0.694262	0.515419
N	3.723664	-0.005165	-0.963380
C	-3.502145	-3.362407	-0.497978
C	-4.115863	-4.704840	-0.861387
C	-2.917872	-3.361480	0.905877
C	-5.579784	-2.177634	0.294607
C	0.762706	1.288424	0.697797
C	-1.643545	1.203629	0.551071
C	-2.875846	0.438816	0.209182
C	-0.397834	0.609737	0.384322
C	2.492275	0.589135	-0.788912
C	4.508905	-0.297329	0.123524
C	2.753190	0.334008	1.652734
C	0.667972	2.578548	1.188592
C	4.078024	-0.158331	1.386326
C	-1.702472	2.502439	1.057934
C	-0.548773	3.198273	1.375201
C	4.139736	-0.203974	-2.356855
C	5.926035	-0.778404	-0.112315
H	-2.686852	-3.174108	-1.196618
H	-4.925196	-4.981699	-0.184915
H	-4.502583	-4.701434	-1.879973
H	-3.354872	-5.482477	-0.794884
H	-2.123252	-4.105656	0.961103
H	-3.660929	-3.620310	1.660798
H	-2.482774	-2.395588	1.165002
H	-6.066832	-3.148026	0.367080
H	-6.329568	-1.467172	-0.035743
H	-5.230064	-1.887477	1.283185
H	-2.012037	-0.097133	-1.596200
H	-0.323283	-0.405638	0.014889
H	4.700205	-0.390661	2.235470
H	-0.588800	4.211577	1.751403
H	4.657591	0.669614	-2.744760
H	3.258187	-0.385136	-2.960254
H	4.765127	-1.082169	-2.452320

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	1.721197
S2	O7	1.449369
S2	O8	1.446425
S2	N13	1.697590
S2	N12	1.609932
F3	C27	1.327992
F4	C32	1.332319
F5	C32	1.327062
F6	C32	1.333897
O9	C22	1.211291
O10	C24	1.210875
O11	C26	1.214972
N12	C19	1.457437
N12	C16	1.480836
N13	H43	1.015051
N13	C22	1.363647
N14	C26	1.390899
N14	C20	1.418788
N14	C24	1.385133
N15	C31	1.467792
N15	C25	1.372342
N15	C24	1.378387
C16	H33	1.090072
C16	C17	1.520145
C16	C18	1.520587
C17	H34	1.090544
C17	H35	1.089533
C17	H36	1.090068
C18	H39	1.090598
C18	H37	1.090077
C18	H38	1.090428
C19	H41	1.084465
C19	H42	1.088017
C19	H40	1.088177
C20	C27	1.383573
C20	C23	1.380484
C21	C23	1.390075
C21	C29	1.395453
C21	C22	1.490098
C23	H44	1.083063
C25	C32	1.515028
C25	C28	1.341510
C26	C28	1.438248
C27	C30	1.378169
C28	H45	1.078022
C29	C30	1.384148
C30	H46	1.081626
C31	H49	1.082337
C31	H48	1.083531
C31	H47	1.087106

Solvation input


CPCM Dielectric	-0.06711629Eh
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	-2511.22706846	Eh
Nuclear Repulsion	3869.70321392	Eh
Electronic Energy	-6380.93028238	Eh
One Electron Energy	-11153.10321953	Eh
Two Electron Energy	4772.17293714	Eh
Potential Energy	-5014.53976518	Eh
Kinetic Energy	2503.31269672	Eh
Virial Ratio	2.00316156
Dispersion correction	-0.029037495	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.14047	43.50386	3.36340
y	-35.48315	33.25758	-2.22557
z	-6.59522	6.42704	-0.16818
μ [Debye]			10.26015

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.22706846	Eh
Final Single Point Energy	-2511.25610596
CPCM Dielectric	-0.06711629	Eh
Nuclear Repulsion	3869.70321392	Eh
Dispersion correction	-0.029037495	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License