prosulfuron_CONF518_octanol

Title:	prosulfuron_CONF518_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427052
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_CONF518_octanol
S	1.227012	1.548217	1.640295
F	2.047836	-3.731889	0.525386
F	2.648955	-4.320134	-1.455342
F	0.800236	-3.258159	-1.159899
O	1.371059	0.415167	2.535523
O	1.090958	2.873231	2.208391
O	-0.042908	2.998477	-0.602526
O	-5.937859	-0.307168	-1.122303
N	-0.138947	1.179501	0.754797
N	-1.876282	1.687335	-0.705351
N	-2.402540	-0.158664	0.608574
N	-3.914177	0.714287	-0.964349
N	-4.516254	-1.137678	0.366913
C	2.914644	0.426632	-0.273749
C	2.202335	-0.896290	-0.127656
C	2.536129	1.573709	0.444786
C	2.814966	-2.031378	-0.938535
C	3.982857	0.577526	-1.152570
C	3.187396	2.790296	0.293268
C	2.078071	-3.329390	-0.754648
C	4.645000	1.787456	-1.308112
C	4.251648	2.898468	-0.585166
C	-0.637549	2.027475	-0.195819
C	-2.749993	0.705357	-0.330844
C	-3.326961	-1.067988	0.928342
C	-4.752180	-0.224313	-0.572885
C	-2.962982	-2.061759	1.971189
C	-6.295808	0.631654	-2.136355
H	2.190099	-1.174650	0.925709
H	1.159448	-0.762921	-0.426413
H	2.808156	-1.803614	-2.006339
H	3.853804	-2.198190	-0.646265
H	4.321520	-0.264231	-1.739255
H	2.871960	3.658214	0.853733
H	5.472343	1.854094	-2.002190
H	4.759694	3.845836	-0.700927
H	-0.743959	0.407869	1.077574
H	-2.213394	2.313315	-1.426184
H	-2.234059	-2.768440	1.568768
H	-2.494906	-1.571512	2.824175
H	-3.833528	-2.619878	2.304968
H	-5.643358	0.549019	-3.005235
H	-6.271547	1.654427	-1.761280
H	-7.312229	0.377619	-2.423815

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	1.773042
S1	N9	1.669102
S1	O5	1.451201
S1	O6	1.448070
F2	C20	1.342165
F3	C20	1.341065
F4	C20	1.342447
O7	C23	1.209071
O8	C28	1.427521
O8	C26	1.309412
N9	C23	1.367967
N9	H37	1.032299
N10	C23	1.381947
N10	C24	1.366714
N10	H38	1.012470
N11	C25	1.335543
N11	C24	1.322786
N12	C24	1.325418
N12	C26	1.317749
N13	C26	1.331584
N13	C25	1.316995
C14	C15	1.509586
C14	C16	1.405472
C14	C18	1.391465
C15	C17	1.523570
C15	H30	1.093003
C15	H29	1.089593
C16	C19	1.388233
C17	C20	1.503883
C17	H32	1.091986
C17	H31	1.091846
C18	C21	1.388005
C18	H33	1.080485
C19	C22	1.384189
C19	H34	1.080233
C21	C22	1.382651
C21	H35	1.081980
C22	H36	1.081211
C25	C27	1.485797
C27	H39	1.092094
C27	H40	1.089506
C27	H41	1.086626
C28	H42	1.089712
C28	H43	1.089649
C28	H44	1.086406

Solvation input


CPCM Dielectric	-0.04169241Eh
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	-1853.89014999	Eh
Nuclear Repulsion	2983.29859074	Eh
Electronic Energy	-4837.18874074	Eh
One Electron Energy	-8478.36403027	Eh
Two Electron Energy	3641.17528953	Eh
Potential Energy	-3701.28169041	Eh
Kinetic Energy	1847.39154041	Eh
Virial Ratio	2.00351772
Dispersion correction	-0.022474761	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.32489	8.03966	-0.28523
y	11.65629	-11.80902	-0.15273
z	-4.19772	1.58440	-2.61332
μ [Debye]			6.69324

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.89014999	Eh
Final Single Point Energy	-1853.91262475
CPCM Dielectric	-0.04169241	Eh
Nuclear Repulsion	2983.29859074	Eh
Dispersion correction	-0.022474761	Eh

Report data

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