prosulfuron_CONF412_octanol

Title:	prosulfuron_CONF412_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427116
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H16F3N5O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
prosulfuron_CONF412_octanol
S	1.117733	1.778507	-1.324602
F	0.490445	-3.218538	1.875980
F	1.702435	-3.751200	0.177991
F	-0.045239	-2.524576	-0.088428
O	0.853366	3.192539	-1.482552
O	1.109604	0.927322	-2.500792
O	0.260678	2.484983	1.419398
O	-3.402437	-1.318269	-1.977094
N	-0.051918	1.090769	-0.344037
N	-1.548497	1.132590	1.438588
N	-3.587037	0.149337	1.688796
N	-2.399514	-0.126548	-0.319920
N	-4.526905	-1.092233	-0.072419
C	3.148758	0.325042	-0.094015
C	2.465803	-0.993669	-0.345311
C	2.626617	1.583571	-0.412524
C	1.827114	-1.515508	0.944902
C	4.377220	0.303689	0.562217
C	3.293333	2.759927	-0.085809
C	0.998973	-2.750727	0.727658
C	5.054428	1.467125	0.888238
C	4.510976	2.701048	0.566820
C	-0.401101	1.642433	0.860644
C	-2.540583	0.353244	0.908250
C	-4.556195	-0.587751	1.152406
C	-3.429056	-0.829612	-0.762847
C	-5.742716	-0.877759	1.999436
C	-2.276044	-1.049004	-2.812036
H	1.730655	-0.925130	-1.142279
H	3.218396	-1.703686	-0.692274
H	2.598021	-1.746818	1.682674
H	1.184760	-0.757209	1.395752
H	4.814513	-0.653734	0.819107
H	2.869705	3.721477	-0.336873
H	6.008918	1.408263	1.394348
H	5.028716	3.615894	0.820294
H	-0.722375	0.452051	-0.790253
H	-1.744020	1.495467	2.363605
H	-5.980210	-0.032896	2.643119
H	-6.607898	-1.133366	1.392596
H	-5.524465	-1.729230	2.648370
H	-2.136628	0.021205	-2.965156
H	-2.501729	-1.516355	-3.766276
H	-1.364776	-1.491810	-2.409813

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C16	1.773871
S1	N9	1.674089
S1	O6	1.451897
S1	O5	1.447178
F2	C20	1.340183
F3	C20	1.340872
F4	C20	1.344440
O7	C23	1.208324
O8	C28	1.427723
O8	C26	1.309156
N9	C23	1.370226
N9	H37	1.027902
N10	C23	1.382200
N10	C24	1.368530
N10	H38	1.012702
N11	C25	1.330519
N11	C24	1.321324
N12	C24	1.326085
N12	C26	1.323042
N13	C25	1.324974
N13	C26	1.323228
C14	C15	1.506179
C14	C16	1.399276
C14	C18	1.392916
C15	C17	1.531303
C15	H30	1.091285
C15	H29	1.086415
C16	C19	1.391067
C17	C20	1.502923
C17	H31	1.091838
C17	H32	1.091284
C18	C21	1.385093
C18	H33	1.083456
C19	C22	1.382767
C19	H34	1.080311
C21	C22	1.386079
C21	H35	1.081972
C22	H36	1.081317
C25	C27	1.486404
C27	H41	1.092589
C27	H39	1.088359
C27	H40	1.087258
C28	H44	1.090078
C28	H42	1.090060
C28	H43	1.086243

Solvation input


CPCM Dielectric	-0.03826003Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1853.88797169	Eh
Nuclear Repulsion	3107.52832262	Eh
Electronic Energy	-4961.41629431	Eh
One Electron Energy	-8726.50296975	Eh
Two Electron Energy	3765.08667545	Eh
Potential Energy	-3701.28120541	Eh
Kinetic Energy	1847.39323372	Eh
Virial Ratio	2.00351562
Dispersion correction	-0.026032152	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.32877	2.21337	0.88460
y	7.71454	-8.61727	-0.90273
z	0.79626	0.64587	1.44214
μ [Debye]			4.87416

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88797169	Eh
Final Single Point Energy	-1853.91400384
CPCM Dielectric	-0.03826003	Eh
Nuclear Repulsion	3107.52832262	Eh
Dispersion correction	-0.026032152	Eh

Report data

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