saflufenacil_CONF71_water

Title:	saflufenacil_CONF71_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362461
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_CONF71_water
Cl	-3.303134	2.612651	1.051665
S	-3.626825	-2.197017	-1.323410
F	1.611771	2.854687	1.920502
F	6.528885	-1.578862	0.655040
F	6.586399	-0.693899	-1.293238
F	7.072761	0.481488	0.452426
O	-3.150284	-3.488150	-0.870116
O	-3.621272	-1.871868	-2.731977
O	-3.343738	0.793255	-1.400931
O	2.562909	2.312609	-1.137172
O	1.887098	-0.930973	1.936725
N	-5.109550	-1.943308	-0.730360
N	-2.543531	-1.145212	-0.545720
N	2.241770	0.686095	0.389542
N	4.348637	1.005424	-0.598596
C	-5.321551	-2.187502	0.716444
C	-6.500341	-3.125185	0.919891
C	-5.488920	-0.892358	1.495322
C	-6.033883	-1.036380	-1.403542
C	0.899010	1.124557	0.524696
C	-1.449308	0.905337	0.030084
C	-2.538648	0.207077	-0.712176
C	-0.138248	0.463343	-0.102150
C	3.030796	1.396937	-0.496929
C	4.809401	-0.066398	0.127088
C	2.657190	-0.384538	1.172710
C	0.613288	2.227942	1.308503
C	4.034322	-0.754776	0.978596
C	-1.700281	2.028970	0.816798
C	-0.674434	2.692944	1.467037
C	5.164476	1.732590	-1.578537
C	6.263614	-0.468194	-0.020879
H	-4.433466	-2.692617	1.097185
H	-6.351843	-4.069772	0.397883
H	-6.611109	-3.343249	1.982192
H	-7.437523	-2.683890	0.578341
H	-5.519237	-1.120810	2.560638
H	-6.418241	-0.379457	1.245024
H	-4.662108	-0.201513	1.332833
H	-5.895253	0.005635	-1.122299
H	-7.045114	-1.335340	-1.136708
H	-5.948803	-1.129760	-2.481265
H	-1.906324	-1.579696	0.113709
H	0.086992	-0.396156	-0.720732
H	4.407519	-1.589133	1.550281
H	-0.867773	3.554868	2.091253
H	6.158789	1.922121	-1.195219
H	4.710831	2.697231	-1.761710
H	5.217791	1.191890	-2.519106

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	1.721913
S2	N13	1.698417
S2	O8	1.445619
S2	N12	1.616957
S2	O7	1.448997
F3	C27	1.328277
F4	C32	1.326958
F5	C32	1.331927
F6	C32	1.334403
O9	C22	1.210850
O10	C24	1.211315
O11	C26	1.214641
N12	C16	1.482504
N12	C19	1.459481
N13	C22	1.362504
N13	H43	1.014720
N14	C26	1.390029
N14	C24	1.383362
N14	C20	1.418986
N15	C24	1.378522
N15	C31	1.467872
N15	C25	1.373944
C16	C17	1.519930
C16	H33	1.090321
C16	C18	1.520546
C17	H34	1.089398
C17	H36	1.090737
C17	H35	1.090094
C18	H39	1.089627
C18	H38	1.090575
C18	H37	1.089958
C19	H40	1.088169
C19	H42	1.085102
C19	H41	1.087734
C20	C27	1.383275
C20	C23	1.380596
C21	C23	1.389864
C21	C29	1.394438
C21	C22	1.491703
C23	H44	1.082643
C25	C32	1.515939
C25	C28	1.341521
C26	C28	1.439183
C27	C30	1.378255
C28	H45	1.078078
C29	C30	1.384209
C30	H46	1.081637
C31	H47	1.082365
C31	H49	1.086218
C31	H48	1.081609

Solvation input


CPCM Dielectric	-0.06511759Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2511.22719470	Eh
Nuclear Repulsion	3848.97417048	Eh
Electronic Energy	-6360.20136517	Eh
One Electron Energy	-11112.04212970	Eh
Two Electron Energy	4751.84076452	Eh
Potential Energy	-5014.53515642	Eh
Kinetic Energy	2503.30796173	Eh
Virial Ratio	2.00316351
Dispersion correction	-0.029466332	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-55.72092	57.15280	1.43189
y	-15.09775	15.56284	0.46509
z	-1.26723	3.09342	1.82619
μ [Debye]			6.01585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.2271947	Eh
Final Single Point Energy	-2511.25666103
CPCM Dielectric	-0.06511759	Eh
Nuclear Repulsion	3848.97417048	Eh
Dispersion correction	-0.029466332	Eh

Report data

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