saflufenacil_CONF150_octanol

Title:	saflufenacil_CONF150_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467328
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C17H16ClF4N4O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
saflufenacil_CONF150_octanol
Cl	-3.079073	-2.691394	-1.941865
S	-3.073171	0.635522	0.700155
F	1.757303	-3.103505	-0.657884
F	6.503387	1.751263	-0.287017
F	5.724190	2.046817	1.686733
F	6.723912	0.203999	1.176242
O	-1.849838	1.257008	1.212252
O	-3.265489	-0.772294	1.049737
O	-2.733429	0.479174	-3.006943
O	1.690146	-0.863871	1.701376
O	2.638643	-0.007034	-2.637155
N	-4.322705	1.479329	1.402169
N	-3.276205	0.918100	-0.870743
N	2.162066	-0.416931	-0.459115
N	3.734431	0.016782	1.235482
C	-5.678217	0.913689	1.280724
C	-6.468069	1.451396	0.092681
C	-6.433106	1.122001	2.586882
C	-4.222608	2.925746	1.287895
C	0.889001	-0.939223	-0.817209
C	-1.421881	-0.624705	-1.427460
C	-2.550761	0.307810	-1.803399
C	-0.183400	-0.105999	-1.074667
C	2.479471	-0.445615	0.886920
C	4.564921	0.552277	0.281970
C	2.988355	0.042539	-1.477853
C	0.716216	-2.307530	-0.910906
C	4.246734	0.579088	-1.020622
C	-1.555173	-2.003968	-1.511670
C	-0.498210	-2.861822	-1.249864
C	4.069635	-0.051302	2.660855
C	5.890240	1.142327	0.721674
H	-5.559133	-0.161438	1.147768
H	-7.414022	0.914499	0.007915
H	-6.707155	2.510873	0.203210
H	-5.924627	1.318628	-0.841900
H	-5.883957	0.701950	3.430092
H	-7.405132	0.628172	2.540412
H	-6.618167	2.178182	2.793454
H	-5.007588	3.381258	1.889670
H	-4.323634	3.293431	0.262367
H	-3.273953	3.275546	1.688813
H	-0.045431	0.964827	-1.003021
H	4.904398	0.995147	-1.767048
H	-0.611336	-3.936082	-1.308629
H	3.459546	-0.818557	3.123488
H	3.870180	0.895425	3.160665
H	5.104901	-0.342219	2.804947

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
Cl1	C29	1.726237
S2	N13	1.608973
S2	O8	1.463263
S2	O7	1.464593
S2	N12	1.663180
F3	C27	1.334713
F4	C32	1.328236
F5	C32	1.333047
F6	C32	1.334953
O9	C22	1.229330
O10	C24	1.208847
O11	C26	1.211915
N12	C19	1.454373
N12	C16	1.473808
N13	C22	1.329876
N14	C24	1.383249
N14	C20	1.421870
N14	C26	1.389854
N15	C25	1.373191
N15	C31	1.465839
N15	C24	1.382111
C16	H33	1.089842
C16	C17	1.524612
C16	C18	1.522925
C17	H36	1.089219
C17	H35	1.091728
C17	H34	1.090995
C18	H39	1.091988
C18	H37	1.090418
C18	H38	1.091266
C19	H40	1.088953
C19	H42	1.087677
C19	H41	1.094123
C20	C27	1.382352
C20	C23	1.382241
C21	C22	1.511716
C21	C29	1.388245
C21	C23	1.388292
C23	H43	1.082052
C25	C32	1.515905
C25	C28	1.341159
C26	C28	1.442381
C27	C30	1.377303
C28	H44	1.078322
C29	C30	1.386227
C30	H45	1.081797
C31	H46	1.083936
C31	H48	1.084975
C31	H47	1.088983

Solvation input


CPCM Dielectric	-0.12271134Eh
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	-2510.75566782	Eh
Nuclear Repulsion	3905.92302196	Eh
Electronic Energy	-6416.67868978	Eh
One Electron Energy	-11258.62941843	Eh
Two Electron Energy	4841.95072865	Eh
Potential Energy	-5013.66857205	Eh
Kinetic Energy	2502.91290423	Eh
Virial Ratio	2.00313345

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-54.41768	59.63612	5.21845
y	17.92224	-17.54589	0.37635
z	18.16765	-15.13777	3.02988
μ [Debye]			15.36769

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2510.75566782	Eh
Dispersion correction	-0.02927392	Eh
Final Single Point Energy	-2510.78494175	Eh
CPCM Dielectric	-0.12271134	Eh
Nuclear Repulsion	3905.92302196	Eh

Report data

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