prosulfuron_CONF433_octanol

Title:	prosulfuron_CONF433_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427095
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_CONF433_octanol
S	1.095574	2.334323	-0.909740
F	1.702102	-3.420814	-1.631483
F	-0.029580	-2.150817	-1.521508
F	0.438305	-3.471699	0.111449
O	0.876781	3.712302	-0.524476
O	0.979108	1.972692	-2.310505
O	0.465558	2.055592	1.951064
O	-5.058021	-1.871272	1.807152
N	-0.027688	1.352627	-0.152024
N	-1.287263	0.660672	1.680390
N	-2.256748	-0.073345	-0.302908
N	-3.171338	-0.604032	1.796684
N	-4.216301	-1.351823	-0.180768
C	3.151005	0.508676	-0.466182
C	2.423560	-0.607350	-1.169833
C	2.651998	1.798002	-0.247767
C	1.812062	-1.575246	-0.153449
C	4.409345	0.225645	0.059575
C	3.372668	2.752757	0.461519
C	0.984918	-2.652937	-0.797859
C	5.138546	1.167830	0.765573
C	4.619670	2.436732	0.969080
C	-0.234244	1.415936	1.200075
C	-2.266993	-0.026420	1.018238
C	-3.267269	-0.745224	-0.863274
C	-4.113553	-1.253714	1.143536
C	-3.304267	-0.794892	-2.347602
C	-5.040133	-1.830674	3.234198
H	1.665755	-0.230544	-1.850587
H	3.146494	-1.140257	-1.789326
H	2.595690	-2.056267	0.435089
H	1.177082	-1.042453	0.555379
H	4.828558	-0.760981	-0.096649
H	2.969641	3.741774	0.622198
H	6.114348	0.909328	1.154749
H	5.178604	3.180607	1.519850
H	-0.725542	0.858088	-0.728317
H	-1.381368	0.680277	2.688389
H	-2.413937	-1.294529	-2.731284
H	-4.185131	-1.323069	-2.701477
H	-3.302818	0.215456	-2.758018
H	-4.142110	-2.300042	3.635114
H	-5.913177	-2.393115	3.552846
H	-5.112535	-0.809331	3.606491

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	1.774346
S1	N9	1.673194
S1	O6	1.451373
S1	O5	1.447455
F2	C20	1.341237
F3	C20	1.343502
F4	C20	1.340149
O7	C23	1.209490
O8	C28	1.427735
O8	C26	1.309116
N9	C23	1.369250
N9	H37	1.031350
N10	C23	1.382019
N10	C24	1.367630
N10	H38	1.012572
N11	C25	1.336632
N11	C24	1.322019
N12	C24	1.325690
N12	C26	1.317747
N13	C26	1.331902
N13	C25	1.316981
C14	C15	1.506591
C14	C16	1.399669
C14	C18	1.392820
C15	C17	1.530944
C15	H30	1.091052
C15	H29	1.086129
C16	C19	1.390687
C17	C20	1.503612
C17	H31	1.091710
C17	H32	1.090644
C18	C21	1.384875
C18	H33	1.083317
C19	C22	1.382933
C19	H34	1.080001
C21	C22	1.385915
C21	H35	1.081883
C22	H36	1.081252
C25	C27	1.485620
C27	H39	1.090659
C27	H41	1.090526
C27	H40	1.086333
C28	H42	1.089718
C28	H44	1.089489
C28	H43	1.086316

Solvation input


CPCM Dielectric	-0.03941470Eh
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	-1853.88880722	Eh
Nuclear Repulsion	3082.12495313	Eh
Electronic Energy	-4936.01376034	Eh
One Electron Energy	-8676.06965058	Eh
Two Electron Energy	3740.05589023	Eh
Potential Energy	-3701.28114318	Eh
Kinetic Energy	1847.39233597	Eh
Virial Ratio	2.00351656
Dispersion correction	-0.025247614	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.69583	2.22786	0.53203
y	4.78501	-6.48998	-1.70496
z	7.48220	-5.57697	1.90523
μ [Debye]			6.63786

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88880722	Eh
Final Single Point Energy	-1853.91405483
CPCM Dielectric	-0.0394147	Eh
Nuclear Repulsion	3082.12495313	Eh
Dispersion correction	-0.025247614	Eh

Report data

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