saflufenacil_CONF148_water

Title:	saflufenacil_CONF148_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362475
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_CONF148_water
Cl	-3.169611	3.309341	0.474267
S	-4.126094	-1.834218	0.796218
F	1.819300	3.420377	0.699027
F	6.318000	-1.473654	1.364693
F	6.375822	-1.428727	-0.776076
F	6.987072	0.295828	0.367742
O	-5.296151	-1.049007	1.126735
O	-3.643225	-2.824428	1.738572
O	-3.639283	0.607234	-0.865984
O	2.519038	1.636118	-1.791749
O	1.773259	-0.101845	2.317066
N	-4.320444	-2.475190	-0.663868
N	-2.793343	-0.787758	0.703205
N	2.155687	0.758452	0.253132
N	4.257532	0.564559	-0.782666
C	-5.459185	-2.105760	-1.537061
C	-6.521535	-3.191589	-1.487723
C	-4.999610	-1.835461	-2.961067
C	-3.262021	-3.321429	-1.197516
C	0.860370	1.339851	0.249870
C	-1.540340	1.162789	0.111705
C	-2.758850	0.323518	-0.083729
C	-0.278234	0.580582	0.063283
C	2.958738	1.025386	-0.842535
C	4.679412	-0.178842	0.293234
C	2.540344	0.051052	1.388062
C	0.724776	2.695352	0.495629
C	3.887756	-0.450792	1.341515
C	-1.638061	2.533426	0.347905
C	-0.508028	3.308314	0.543589
C	5.105830	0.853504	-1.945404
C	6.103584	-0.701618	0.306721
H	-5.885016	-1.183060	-1.149602
H	-6.132127	-4.145866	-1.847035
H	-6.896361	-3.334039	-0.474110
H	-7.366156	-2.917818	-2.120851
H	-4.652760	-2.738407	-3.464133
H	-4.207296	-1.089206	-3.002764
H	-5.845469	-1.451734	-3.531503
H	-2.681341	-3.776750	-0.399549
H	-2.585658	-2.764277	-1.846106
H	-3.709634	-4.134105	-1.766644
H	-2.070668	-0.941548	1.399250
H	-0.176780	-0.480008	-0.129914
H	4.227021	-1.029523	2.185371
H	-0.579795	4.368233	0.747048
H	4.662851	1.668179	-2.503212
H	5.182420	-0.010325	-2.600243
H	6.090471	1.182391	-1.634359

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	1.721527
S2	O7	1.447353
S2	N13	1.697043
S2	O8	1.449727
S2	N12	1.606384
F3	C27	1.328539
F4	C32	1.327147
F5	C32	1.332385
F6	C32	1.333856
O9	C22	1.211437
O10	C24	1.211337
O11	C26	1.214432
N12	C19	1.456420
N12	C16	1.481781
N13	H43	1.015081
N13	C22	1.362127
N14	C20	1.419817
N14	C24	1.384424
N14	C26	1.391561
N15	C25	1.374114
N15	C24	1.379424
N15	C31	1.468012
C16	C18	1.520547
C16	C17	1.519884
C16	H33	1.087581
C17	H35	1.090045
C17	H36	1.090498
C17	H34	1.091507
C18	H38	1.089218
C18	H39	1.090010
C18	H37	1.090271
C19	H40	1.086857
C19	H41	1.090208
C19	H42	1.088442
C20	C23	1.381204
C20	C27	1.384257
C21	C23	1.390763
C21	C29	1.394269
C21	C22	1.492427
C23	H44	1.082806
C25	C32	1.517149
C25	C28	1.341480
C26	C28	1.438587
C27	C30	1.377617
C28	H45	1.078018
C29	C30	1.384095
C30	H46	1.081654
C31	H47	1.082162
C31	H49	1.083713
C31	H48	1.086683

Solvation input


CPCM Dielectric	-0.06511326Eh
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	-2511.22556217	Eh
Nuclear Repulsion	3836.68165749	Eh
Electronic Energy	-6347.90721966	Eh
One Electron Energy	-11087.63316121	Eh
Two Electron Energy	4739.72594155	Eh
Potential Energy	-5014.51151222	Eh
Kinetic Energy	2503.28595004	Eh
Virial Ratio	2.00317168
Dispersion correction	-0.028558345	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.00381	49.60631	3.60250
y	-27.01344	25.88297	-1.13047
z	-23.49743	21.28431	-2.21311
μ [Debye]			11.12421

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.22556217	Eh
Final Single Point Energy	-2511.25412052
CPCM Dielectric	-0.06511326	Eh
Nuclear Repulsion	3836.68165749	Eh
Dispersion correction	-0.028558345	Eh

Report data

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