saflufenacil_CONF190_octanol

Title:	saflufenacil_CONF190_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362501
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_CONF190_octanol
Cl	-3.144497	3.314056	1.231151
S	-4.115692	-1.227917	-1.571654
F	1.845863	3.134310	1.458946
F	6.130361	-1.981743	0.559258
F	6.166748	-1.203681	-1.435698
F	6.872919	-0.002127	0.216396
O	-3.620202	-1.685296	-2.853417
O	-5.389134	-0.550196	-1.494610
O	-3.756806	0.352865	0.925235
O	2.426863	2.056807	-1.405135
O	1.683386	-0.738384	2.075988
N	-4.085670	-2.416254	-0.487873
N	-2.889206	-0.152854	-1.099987
N	2.064469	0.670124	0.340220
N	4.146512	0.724887	-0.751317
C	-5.154032	-2.588640	0.520695
C	-4.569800	-2.853760	1.899733
C	-6.103521	-3.693373	0.085292
C	-2.907824	-3.268296	-0.432152
C	0.793491	1.272940	0.527277
C	-1.614056	1.225109	0.402582
C	-2.860229	0.455290	0.119575
C	-0.376942	0.632088	0.172942
C	2.855996	1.204192	-0.663143
C	4.549373	-0.325426	0.035281
C	2.438200	-0.349750	1.211507
C	0.717681	2.526190	1.108589
C	3.760654	-0.871520	0.973020
C	-1.651741	2.495859	0.976449
C	-0.487048	3.160082	1.321796
C	4.981099	1.361396	-1.775413
C	5.943933	-0.883248	-0.161130
H	-5.707977	-1.654036	0.574076
H	-5.379611	-2.851817	2.629803
H	-4.078187	-3.825231	1.965592
H	-3.857509	-2.085206	2.198041
H	-6.565069	-3.460376	-0.874836
H	-6.902411	-3.814943	0.818071
H	-5.589993	-4.652523	-0.006339
H	-2.386597	-3.283172	-1.386227
H	-3.215048	-4.292090	-0.224991
H	-2.207606	-2.946901	0.340382
H	-2.175383	0.042744	-1.794256
H	-0.319759	-0.354696	-0.269697
H	4.084021	-1.694884	1.589674
H	-0.510752	4.150442	1.756539
H	6.026590	1.346068	-1.496377
H	4.697722	2.404504	-1.858363
H	4.847641	0.882941	-2.743637

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	1.721232
S2	N12	1.608610
S2	O7	1.448317
S2	O8	1.444609
S2	N13	1.697792
F3	C27	1.328666
F4	C32	1.326803
F5	C32	1.332984
F6	C32	1.334884
O9	C22	1.209723
O10	C24	1.208991
O11	C26	1.211655
N12	C19	1.454786
N12	C16	1.479298
N13	C22	1.363089
N13	H43	1.014796
N14	C26	1.392465
N14	C24	1.385092
N14	C20	1.419071
N15	C24	1.379471
N15	C31	1.466442
N15	C25	1.372658
C16	C17	1.520974
C16	C18	1.520375
C16	H33	1.087745
C17	H35	1.090769
C17	H34	1.090321
C17	H36	1.089505
C18	H37	1.090486
C18	H39	1.091822
C18	H38	1.090857
C19	H42	1.091059
C19	H41	1.088787
C19	H40	1.087271
C20	C27	1.383585
C20	C23	1.380637
C21	C23	1.390992
C21	C22	1.491865
C21	C29	1.394829
C23	H44	1.083024
C25	C32	1.514774
C25	C28	1.341511
C26	C28	1.441529
C27	C30	1.377914
C28	H45	1.078312
C29	C30	1.384546
C30	H46	1.081839
C31	H49	1.088204
C31	H47	1.082196
C31	H48	1.084093

Solvation input


CPCM Dielectric	-0.05406327Eh
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	-2511.23175650	Eh
Nuclear Repulsion	3856.53267774	Eh
Electronic Energy	-6367.76443424	Eh
One Electron Energy	-11127.09172535	Eh
Two Electron Energy	4759.32729111	Eh
Potential Energy	-5014.54362080	Eh
Kinetic Energy	2503.31186430	Eh
Virial Ratio	2.00316377
Dispersion correction	-0.028857501	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.27962	45.94161	3.66199
y	-29.27759	28.16800	-1.10959
z	-1.55412	1.60012	0.04601
μ [Debye]			9.72666

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.2317565	Eh
Final Single Point Energy	-2511.260614
CPCM Dielectric	-0.05406327	Eh
Nuclear Repulsion	3856.53267774	Eh
Dispersion correction	-0.028857501	Eh

Report data

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