saflufenacil_CONF147_octanol

Title:	saflufenacil_CONF147_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362510
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_octanol
Cl	-3.194232	3.326617	1.255237
S	-4.094894	-1.108514	-1.646600
F	1.792542	3.243039	1.481619
F	6.614623	-0.000552	-0.938932
F	6.596790	-0.889657	1.007394
F	5.921172	-2.030141	-0.677336
O	-3.482242	-1.687495	-2.824431
O	-5.222153	-0.214512	-1.779502
O	-3.837814	0.403855	0.907458
O	1.878950	1.082524	-1.740078
O	2.238810	0.390840	2.718923
N	-4.456928	-2.263399	-0.590639
N	-2.792151	-0.234662	-0.992847
N	2.051175	0.712722	0.484152
N	3.754058	0.044743	-0.991399
C	-3.487086	-3.357675	-0.385445
C	-4.052482	-4.665088	-0.916489
C	-3.068910	-3.450720	1.072850
C	-5.609880	-2.167010	0.291828
C	0.774729	1.304689	0.668830
C	-1.633831	1.216150	0.525504
C	-2.866028	0.444564	0.189071
C	-0.385825	0.628145	0.349717
C	2.524939	0.647317	-0.815669
C	4.516873	-0.301596	0.095276
C	2.742786	0.300524	1.620618
C	0.678136	2.587824	1.176892
C	4.066975	-0.200679	1.355145
C	-1.693727	2.509586	1.046587
C	-0.539881	3.203151	1.370429
C	4.180627	-0.114962	-2.385106
C	5.926160	-0.810373	-0.134988
H	-2.594064	-3.117794	-0.964650
H	-4.941482	-4.977229	-0.366214
H	-4.315199	-4.577730	-1.970984
H	-3.311418	-5.459360	-0.820271
H	-2.268279	-4.184183	1.171715
H	-3.886823	-3.772078	1.718893
H	-2.691626	-2.496439	1.442771
H	-6.081973	-3.146214	0.354737
H	-6.347524	-1.479732	-0.109200
H	-5.339667	-1.840403	1.294464
H	-2.022655	-0.066764	-1.632731
H	-0.309258	-0.383866	-0.028660
H	4.669918	-0.475232	2.205940
H	-0.581458	4.211720	1.759646
H	4.684288	0.778210	-2.749190
H	3.305716	-0.297505	-2.999128
H	4.825083	-0.977269	-2.499614

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	1.721218
S2	O7	1.448395
S2	O8	1.444858
S2	N13	1.699456
S2	N12	1.606201
F3	C27	1.328181
F4	C32	1.332711
F5	C32	1.327052
F6	C32	1.334916
O9	C22	1.209175
O10	C24	1.208817
O11	C26	1.211785
N12	C19	1.455107
N12	C16	1.476529
N13	H43	1.014774
N13	C22	1.365187
N14	C26	1.392763
N14	C20	1.419100
N14	C24	1.385014
N15	C31	1.466249
N15	C25	1.372115
N15	C24	1.380112
C16	H33	1.091105
C16	C17	1.520200
C16	C18	1.519919
C17	H34	1.091126
C17	H35	1.090235
C17	H36	1.090551
C18	H39	1.090796
C18	H37	1.090299
C18	H38	1.090699
C19	H41	1.085031
C19	H42	1.088562
C19	H40	1.088885
C20	C27	1.383435
C20	C23	1.380735
C21	C23	1.390744
C21	C29	1.395741
C21	C22	1.492261
C23	H44	1.083143
C25	C32	1.515904
C25	C28	1.341589
C26	C28	1.440540
C27	C30	1.378278
C28	H45	1.078319
C29	C30	1.384654
C30	H46	1.081864
C31	H49	1.082594
C31	H48	1.084350
C31	H47	1.088112

Solvation input


CPCM Dielectric	-0.05382353Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2511.23259732	Eh
Nuclear Repulsion	3865.90549108	Eh
Electronic Energy	-6377.13808840	Eh
One Electron Energy	-11145.64717594	Eh
Two Electron Energy	4768.50908753	Eh
Potential Energy	-5014.55112372	Eh
Kinetic Energy	2503.31852640	Eh
Virial Ratio	2.00316143
Dispersion correction	-0.028889835	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.54002	43.57535	3.03533
y	-35.10760	33.17367	-1.93393
z	-6.27436	6.15221	-0.12215
μ [Debye]			9.15337

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.23259732	Eh
Final Single Point Energy	-2511.26148716
CPCM Dielectric	-0.05382353	Eh
Nuclear Repulsion	3865.90549108	Eh
Dispersion correction	-0.028889835	Eh

Report data

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