saflufenacil_CONF79_gas

Title:	saflufenacil_CONF79_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362529
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_CONF79_gas
Cl	-3.191585	2.948810	0.551758
S	-5.077648	-1.009571	0.163798
F	1.752472	3.366163	0.167568
F	6.492021	-1.736951	0.011501
F	6.936865	0.200575	-0.830457
F	6.978357	-0.092051	1.293420
O	-6.016142	-0.352236	-0.715069
O	-5.334948	-1.169979	1.568782
O	-2.266073	-1.287703	1.140875
O	2.031449	0.057686	-1.801599
O	2.527396	1.405185	2.494914
N	-4.663809	-2.440857	-0.466320
N	-3.703377	-0.007542	-0.027287
N	2.272301	0.700247	0.352712
N	4.069154	-0.251847	-0.834914
C	-4.435396	-2.523451	-1.915795
C	-5.559811	-3.296538	-2.590147
C	-3.060344	-3.098877	-2.227446
C	-4.325266	-3.572337	0.377412
C	0.938481	1.185261	0.356734
C	-1.455132	0.823185	0.480143
C	-2.511229	-0.240041	0.591898
C	-0.145418	0.343979	0.464549
C	2.740886	0.163175	-0.835765
C	4.867985	-0.043590	0.266262
C	3.022679	0.908931	1.518008
C	0.714959	2.549134	0.282037
C	4.403716	0.490328	1.404011
C	-1.634583	2.206296	0.433241
C	-0.556593	3.072292	0.335161
C	4.555817	-0.827808	-2.089066
C	6.333328	-0.422993	0.182609
H	-4.455814	-1.505244	-2.307456
H	-5.608759	-4.327983	-2.237707
H	-6.519786	-2.821062	-2.396392
H	-5.406602	-3.326782	-3.669397
H	-2.273180	-2.556791	-1.703227
H	-2.866193	-3.021749	-3.297137
H	-2.984379	-4.153421	-1.959362
H	-3.249551	-3.709895	0.473033
H	-4.769405	-4.472366	-0.047958
H	-4.740373	-3.436712	1.370057
H	-3.901172	0.875269	-0.475779
H	0.017615	-0.721842	0.543979
H	5.033355	0.648554	2.263733
H	-0.703947	4.142633	0.308114
H	3.697747	-1.123867	-2.679470
H	5.156343	-1.711122	-1.903478
H	5.130651	-0.103681	-2.662457

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	1.729054
S2	O8	1.437329
S2	O7	1.444046
S2	N12	1.617681
S2	N13	1.711490
F3	C27	1.325546
F4	C32	1.334521
F5	C32	1.333940
F6	C32	1.326456
O9	C22	1.207921
O10	C24	1.203023
O11	C26	1.202464
N12	C16	1.469684
N12	C19	1.451462
N13	H43	1.009764
N13	C22	1.363328
N14	C20	1.419271
N14	C26	1.401617
N14	C24	1.385820
N15	C25	1.376260
N15	C31	1.463376
N15	C24	1.391596
C16	H33	1.091128
C16	C18	1.522829
C16	C17	1.522079
C17	H36	1.090490
C17	H35	1.088655
C17	H34	1.091095
C18	H39	1.090735
C18	H38	1.089900
C18	H37	1.090087
C19	H40	1.088682
C19	H42	1.084459
C19	H41	1.090069
C20	C23	1.376305
C20	C27	1.384085
C21	C23	1.394716
C21	C22	1.502757
C21	C29	1.395492
C23	H44	1.081140
C25	C32	1.515973
C25	C28	1.339809
C26	C28	1.447580
C27	C30	1.375995
C28	H45	1.077313
C29	C30	1.386229
C30	H46	1.080775
C31	H49	1.087921
C31	H48	1.084121
C31	H47	1.082826

Total SCF energy

	Value	Units
Total Energy	-2511.19872966	Eh
Nuclear Repulsion	3836.56280638	Eh
Electronic Energy	-6347.76153604	Eh
One Electron Energy	-11087.51690787	Eh
Two Electron Energy	4739.75537183	Eh
Potential Energy	-5014.59314330	Eh
Kinetic Energy	2503.39441364	Eh
Virial Ratio	2.00311749
Dispersion correction	-0.028688111	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.70883	44.67182	1.96299
y	-34.88520	34.22251	-0.66269
z	-20.64950	18.80247	-1.84704
μ [Debye]			7.05505

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.19872966	Eh
Final Single Point Energy	-2511.22741777
Nuclear Repulsion	3836.56280638	Eh
Dispersion correction	-0.028688111	Eh

Report data

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