saflufenacil_CONF86_gas

Title:	saflufenacil_CONF86_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362524
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_CONF86_gas
Cl	-3.177394	3.055093	0.738835
S	-5.060919	-0.863948	-0.031497
F	1.775602	3.228910	1.333413
F	6.319605	-1.900694	0.755037
F	6.377258	-1.191812	-1.266275
F	7.071220	0.065698	0.348904
O	-5.505993	-0.394955	-1.315825
O	-5.860604	-0.701307	1.158993
O	-2.382117	-0.550402	-1.366369
O	2.659985	2.088082	-1.399377
O	1.807609	-0.682132	2.086168
N	-4.591428	-2.405897	-0.178580
N	-3.659429	0.012120	0.407961
N	2.236834	0.713782	0.345109
N	4.361417	0.766747	-0.671558
C	-4.392447	-3.025860	-1.502132
C	-5.602591	-3.874106	-1.867662
C	-3.098392	-3.826195	-1.547475
C	-4.270999	-3.161233	1.016676
C	0.926302	1.250174	0.425294
C	-1.463322	1.020811	0.128602
C	-2.546597	0.112417	-0.370566
C	-0.168529	0.523709	0.013142
C	3.058820	1.251153	-0.634714
C	4.747636	-0.262111	0.153552
C	2.588279	-0.286456	1.259806
C	0.726508	2.521344	0.936195
C	3.937508	-0.783558	1.085595
C	-1.624073	2.309447	0.632334
C	-0.533931	3.067916	1.030429
C	5.227550	1.374440	-1.682768
C	6.144268	-0.827622	-0.004788
H	-4.300784	-2.219539	-2.225766
H	-6.506512	-3.267621	-1.898311
H	-5.466631	-4.324427	-2.851417
H	-5.758571	-4.686469	-1.155241
H	-2.931057	-4.172382	-2.567180
H	-3.129555	-4.711113	-0.909770
H	-2.243351	-3.216232	-1.262683
H	-3.195358	-3.212186	1.195513
H	-4.655101	-4.176225	0.917735
H	-4.750749	-2.723499	1.887311
H	-3.763301	0.567003	1.245051
H	-0.021024	-0.460511	-0.409622
H	4.248533	-1.587242	1.732361
H	-0.663422	4.072901	1.406322
H	5.239463	0.789654	-2.600369
H	6.237209	1.493370	-1.307819
H	4.840058	2.359647	-1.912717

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	1.726307
S2	N13	1.710203
S2	O8	1.443335
S2	O7	1.437896
S2	N12	1.618537
F3	C27	1.326284
F4	C32	1.326484
F5	C32	1.333517
F6	C32	1.335050
O9	C22	1.207479
O10	C24	1.201761
O11	C26	1.203694
N12	C19	1.449774
N12	C16	1.475038
N13	H43	1.009655
N13	C22	1.361822
N14	C26	1.400236
N14	C24	1.387257
N14	C20	1.418323
N15	C24	1.390239
N15	C31	1.463565
N15	C25	1.374234
C16	C18	1.522225
C16	C17	1.522361
C16	H33	1.087291
C17	H34	1.088961
C17	H35	1.090435
C17	H36	1.091699
C18	H39	1.088235
C18	H37	1.089791
C18	H38	1.091201
C19	H42	1.086175
C19	H40	1.091596
C19	H41	1.089740
C20	C27	1.384489
C20	C23	1.377053
C21	C23	1.391736
C21	C29	1.392900
C21	C22	1.499278
C23	H44	1.081284
C25	C32	1.515076
C25	C28	1.340492
C26	C28	1.448406
C27	C30	1.377072
C28	H45	1.077474
C29	C30	1.386421
C30	H46	1.080767
C31	H48	1.083579
C31	H47	1.088167
C31	H49	1.083356

Total SCF energy

	Value	Units
Total Energy	-2511.19904042	Eh
Nuclear Repulsion	3833.25595789	Eh
Electronic Energy	-6344.45499831	Eh
One Electron Energy	-11081.03767655	Eh
Two Electron Energy	4736.58267824	Eh
Potential Energy	-5014.60092422	Eh
Kinetic Energy	2503.40188380	Eh
Virial Ratio	2.00311462
Dispersion correction	-0.028607142	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.41198	42.64393	2.23195
y	-32.07036	31.45311	-0.61725
z	-12.37788	12.58691	0.20903
μ [Debye]			5.91005

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.19904042	Eh
Final Single Point Energy	-2511.22764756
Nuclear Repulsion	3833.25595789	Eh
Dispersion correction	-0.028607142	Eh

Report data

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