saflufenacil_CONF134_gas

Title:	saflufenacil_CONF134_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362536
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_CONF134_gas
Cl	-3.363529	2.651251	0.925251
S	-3.386729	-2.422965	-0.855083
F	1.554147	3.558897	0.898040
F	6.902844	-0.311376	1.374498
F	6.374407	-1.501968	-0.329073
F	7.017151	0.542242	-0.587302
O	-3.040545	-3.383161	0.158014
O	-3.116602	-2.657701	-2.254038
O	-3.290950	-0.458201	1.462605
O	1.993602	0.512002	-1.666829
O	2.564494	1.335849	2.754561
N	-4.931470	-1.985703	-0.663987
N	-2.458375	-1.013107	-0.575436
N	2.281140	0.938176	0.535773
N	4.073114	0.194040	-0.801331
C	-5.548275	-1.111122	-1.672523
C	-6.158760	0.128650	-1.033746
C	-6.555427	-1.889879	-2.506929
C	-5.664469	-2.294344	0.551847
C	0.919476	1.325217	0.630016
C	-1.431307	0.773106	0.636130
C	-2.494228	-0.279573	0.579584
C	-0.099344	0.396652	0.536949
C	2.731086	0.546248	-0.716259
C	4.867634	0.184637	0.321840
C	3.045810	0.985181	1.710190
C	0.587412	2.654267	0.822497
C	4.417539	0.559873	1.526625
C	-1.731420	2.117453	0.836995
C	-0.725991	3.064553	0.926470
C	4.532737	-0.239739	-2.121781
C	6.305534	-0.276144	0.191060
H	-4.754108	-0.776483	-2.341447
H	-7.030786	-0.109009	-0.423554
H	-5.438424	0.654546	-0.407594
H	-6.489015	0.813793	-1.814625
H	-7.377827	-2.267781	-1.897519
H	-6.075443	-2.734315	-2.998864
H	-6.987842	-1.249016	-3.275820
H	-6.654680	-2.662346	0.283261
H	-5.762975	-1.426371	1.200542
H	-5.159607	-3.077779	1.105915
H	-1.823921	-0.760108	-1.320534
H	0.152810	-0.647356	0.400900
H	5.045156	0.552856	2.402031
H	-0.955724	4.111106	1.068915
H	5.517771	0.155736	-2.340100
H	3.845447	0.147174	-2.863815
H	4.545031	-1.325084	-2.199491

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	1.719450
S2	N12	1.616769
S2	O8	1.444003
S2	O7	1.438119
S2	N13	1.711065
F3	C27	1.326137
F4	C32	1.326102
F5	C32	1.333389
F6	C32	1.334916
O9	C22	1.202664
O10	C24	1.203594
O11	C26	1.202225
N12	C16	1.470539
N12	C19	1.452859
N13	H43	1.010797
N13	C22	1.368733
N14	C24	1.386955
N14	C20	1.418736
N14	C26	1.402207
N15	C31	1.463901
N15	C25	1.375814
N15	C24	1.390082
C16	H33	1.090937
C16	C17	1.522420
C16	C18	1.522186
C17	H34	1.090525
C17	H36	1.090074
C17	H35	1.089732
C18	H38	1.088787
C18	H39	1.090358
C18	H37	1.091115
C19	H42	1.084273
C19	H41	1.088065
C19	H40	1.089992
C20	C27	1.383362
C20	C23	1.381625
C21	C23	1.387689
C21	C29	1.392007
C21	C22	1.497041
C23	H44	1.082610
C25	C32	1.515579
C25	C28	1.339737
C26	C28	1.447834
C27	C30	1.379918
C28	H45	1.077167
C29	C30	1.384157
C30	H46	1.080898
C31	H47	1.083677
C31	H49	1.088193
C31	H48	1.082905

Total SCF energy

	Value	Units
Total Energy	-2511.19828735	Eh
Nuclear Repulsion	3846.46800543	Eh
Electronic Energy	-6357.66629277	Eh
One Electron Energy	-11107.42621250	Eh
Two Electron Energy	4749.75991973	Eh
Potential Energy	-5014.60157092	Eh
Kinetic Energy	2503.40328357	Eh
Virial Ratio	2.00311376
Dispersion correction	-0.029306056	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-58.58378	59.10774	0.52397
y	-16.25298	17.10039	0.84741
z	-17.30354	16.09776	-1.20578
μ [Debye]			3.97575

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.19828735	Eh
Final Single Point Energy	-2511.2275934
Nuclear Repulsion	3846.46800543	Eh
Dispersion correction	-0.029306056	Eh

Report data

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