saflufenacil_CONF188_octanol

Title:	saflufenacil_CONF188_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362502
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_CONF188_octanol
Cl	-3.239593	3.612813	0.102914
S	-4.208386	-1.706298	0.777181
F	1.753596	3.557572	0.164419
F	6.421036	-0.578703	1.550315
F	5.796778	-2.209231	0.310119
F	6.549299	-0.389876	-0.578957
O	-5.446041	-1.018353	1.061653
O	-3.700931	-2.698105	1.703297
O	-3.834609	0.793359	-0.793790
O	1.890353	0.387244	-1.955644
O	2.058895	1.344899	2.461590
N	-4.270289	-2.321331	-0.711636
N	-2.954763	-0.562086	0.786130
N	1.972647	0.841242	0.255404
N	3.700991	-0.347946	-0.796698
C	-3.120582	-3.113763	-1.196564
C	-2.419586	-2.431981	-2.361893
C	-3.562708	-4.526248	-1.545878
C	-5.281471	-1.902838	-1.672371
C	0.705891	1.473173	0.168345
C	-1.703670	1.364511	0.089631
C	-2.938702	0.535732	-0.023309
C	-0.462745	0.739157	0.141969
C	2.488434	0.301255	-0.908621
C	4.404255	-0.303247	0.381251
C	2.600930	0.848661	1.498343
C	0.627976	2.853416	0.145090
C	3.910308	0.249706	1.499045
C	-1.745224	2.759743	0.085155
C	-0.583031	3.511148	0.118491
C	4.182538	-0.993020	-2.021911
C	5.805725	-0.878736	0.413202
H	-2.404878	-3.185726	-0.376423
H	-3.048150	-2.385322	-3.252118
H	-2.103016	-1.418561	-2.112662
H	-1.526122	-2.998886	-2.625619
H	-4.246105	-4.543678	-2.396143
H	-4.052931	-5.007181	-0.699451
H	-2.693780	-5.127361	-1.815823
H	-5.633545	-2.780503	-2.212544
H	-4.899797	-1.178279	-2.389805
H	-6.139158	-1.470673	-1.168222
H	-2.246490	-0.692648	1.500103
H	-0.394115	-0.341633	0.148760
H	4.467150	0.281995	2.421839
H	-0.613694	4.592461	0.126857
H	3.329226	-1.356316	-2.583708
H	4.794493	-1.856405	-1.793028
H	4.739283	-0.294503	-2.643430

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	1.720809
S2	N13	1.697313
S2	O7	1.444293
S2	O8	1.448752
S2	N12	1.612040
F3	C27	1.327867
F4	C32	1.327273
F5	C32	1.334512
F6	C32	1.332766
O9	C22	1.209406
O10	C24	1.208864
O11	C26	1.211569
N12	C16	1.478151
N12	C19	1.456241
N13	H43	1.014127
N13	C22	1.364058
N14	C26	1.392728
N14	C20	1.418304
N14	C24	1.382959
N15	C31	1.466000
N15	C25	1.372641
N15	C24	1.379958
C16	C18	1.520727
C16	H33	1.090891
C16	C17	1.521254
C17	H36	1.090509
C17	H34	1.090766
C17	H35	1.090575
C18	H38	1.089979
C18	H37	1.091002
C18	H39	1.090524
C19	H40	1.089054
C19	H41	1.088748
C19	H42	1.084693
C20	C27	1.382636
C20	C23	1.380284
C21	C29	1.395858
C21	C22	1.491621
C21	C23	1.390576
C23	H44	1.082988
C25	C28	1.341344
C25	C32	1.515364
C26	C28	1.439867
C27	C30	1.378353
C28	H45	1.078269
C29	C30	1.384346
C30	H46	1.081780
C31	H49	1.088199
C31	H47	1.084316
C31	H48	1.082733

Solvation input


CPCM Dielectric	-0.05526777Eh
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	-2511.23222849	Eh
Nuclear Repulsion	3883.76526260	Eh
Electronic Energy	-6394.99749109	Eh
One Electron Energy	-11181.13585305	Eh
Two Electron Energy	4786.13836196	Eh
Potential Energy	-5014.55362420	Eh
Kinetic Energy	2503.32139571	Eh
Virial Ratio	2.00316013
Dispersion correction	-0.029342114	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.64685	39.09592	3.44907
y	-33.19110	31.47844	-1.71266
z	-22.08935	20.07294	-2.01641
μ [Debye]			11.04884

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.23222849	Eh
Final Single Point Energy	-2511.2615706
CPCM Dielectric	-0.05526777	Eh
Nuclear Repulsion	3883.7652626	Eh
Dispersion correction	-0.029342114	Eh

Report data

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