prosulfuron_CONF434_octanol

Title:	prosulfuron_CONF434_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427094
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_CONF434_octanol
S	0.297645	-0.955958	0.627615
F	5.467737	-3.253513	-0.085795
F	4.961170	-1.236123	0.455561
F	5.608390	-1.679483	-1.546568
O	0.467101	-2.222076	-0.051479
O	0.101682	-0.947136	2.066180
O	-0.490258	-0.147034	-2.125209
O	-4.540372	0.917194	2.566947
N	-1.081569	-0.199765	0.064204
N	-2.503879	0.691462	-1.543182
N	-4.574071	1.617668	-1.324243
N	-3.465974	0.779003	0.569249
N	-5.603451	1.727124	0.787896
C	2.548258	-0.008634	-0.778438
C	2.722287	-1.248673	-1.617440
C	1.583796	0.196119	0.214523
C	3.438607	-2.414262	-0.929879
C	3.442857	1.041082	-0.995383
C	1.534549	1.373588	0.960867
C	4.861180	-2.141058	-0.530266
C	3.396742	2.217909	-0.271302
C	2.441362	2.386212	0.719999
C	-1.294661	0.086917	-1.251762
C	-3.545799	1.038079	-0.729481
C	-5.580643	1.946582	-0.518894
C	-4.522255	1.141295	1.277011
C	-6.747436	2.633508	-1.132612
C	-3.418963	0.275511	3.175656
H	1.764185	-1.618638	-1.970537
H	3.275869	-0.968363	-2.514213
H	2.898335	-2.740561	-0.041466
H	3.447188	-3.260820	-1.619271
H	4.195293	0.928218	-1.765638
H	0.784544	1.514706	1.727745
H	4.109955	3.004108	-0.480489
H	2.397542	3.298172	1.299201
H	-1.821004	0.029676	0.740081
H	-2.633559	0.910048	-2.523169
H	-6.973456	2.217374	-2.112726
H	-7.624677	2.569030	-0.493977
H	-6.510889	3.690268	-1.277008
H	-3.669109	0.187142	4.228997
H	-2.513136	0.874250	3.076378
H	-3.255736	-0.720928	2.764803

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	1.775418
S1	N9	1.670776
S1	O6	1.451878
S1	O5	1.446699
F2	C20	1.342767
F3	C20	1.341924
F4	C20	1.343222
O7	C23	1.210251
O8	C28	1.428230
O8	C26	1.309383
N9	C23	1.363584
N9	H37	1.027724
N10	C23	1.382971
N10	C24	1.366693
N10	H38	1.012409
N11	C25	1.330398
N11	C24	1.321745
N12	C24	1.326722
N12	C26	1.322086
N13	C25	1.325286
N13	C26	1.323410
C14	C15	1.507285
C14	C16	1.399315
C14	C18	1.396165
C15	C17	1.531160
C15	H30	1.090518
C15	H29	1.086053
C16	C19	1.394951
C17	C20	1.502679
C17	H32	1.091785
C17	H31	1.089790
C18	C21	1.382513
C18	H33	1.082678
C19	C22	1.380483
C19	H34	1.081907
C21	C22	1.386995
C21	H35	1.081915
C22	H36	1.081234
C25	C27	1.486581
C27	H41	1.092495
C27	H39	1.088520
C27	H40	1.086998
C28	H43	1.090352
C28	H44	1.090107
C28	H42	1.086236

Solvation input


CPCM Dielectric	-0.03704270Eh
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	-1853.88687365	Eh
Nuclear Repulsion	2986.90213200	Eh
Electronic Energy	-4840.78900564	Eh
One Electron Energy	-8485.82468829	Eh
Two Electron Energy	3645.03568264	Eh
Potential Energy	-3701.28751318	Eh
Kinetic Energy	1847.40063954	Eh
Virial Ratio	2.00351101
Dispersion correction	-0.024382793	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.39598	25.03619	-1.35979
y	15.30403	-13.10234	2.20169
z	0.58180	-1.02729	-0.44548
μ [Debye]			6.67430

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88687365	Eh
Final Single Point Energy	-1853.91125644
CPCM Dielectric	-0.0370427	Eh
Nuclear Repulsion	2986.902132	Eh
Dispersion correction	-0.024382793	Eh

Report data

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