prosulfuron_CONF515_octanol

Title:	prosulfuron_CONF515_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427053
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_CONF515_octanol
S	1.270350	1.977854	1.623853
F	1.311766	-3.488839	1.054348
F	1.668890	-4.285309	-0.913758
F	0.074996	-2.875083	-0.593798
O	1.376738	0.992560	2.683466
O	1.252873	3.383342	1.965858
O	-0.066164	3.166442	-0.758091
O	-5.129640	-1.257608	-1.683472
N	-0.155730	1.572916	0.859874
N	-1.752336	1.664206	-0.823059
N	-2.099804	-0.160144	0.577106
N	-3.463722	0.238519	-1.293139
N	-3.853620	-1.632132	0.092517
C	2.780029	0.424800	-0.128712
C	1.966500	-0.789155	0.249046
C	2.525685	1.702153	0.401224
C	2.291609	-2.043505	-0.552816
C	3.828312	0.333829	-1.038465
C	3.271319	2.815343	0.038069
C	1.340939	-3.169015	-0.249194
C	4.587420	1.438316	-1.400529
C	4.312877	2.682845	-0.864525
C	-0.610280	2.208273	-0.261362
C	-2.455079	0.540550	-0.487900
C	-2.834882	-1.245774	0.831233
C	-4.119465	-0.854173	-0.955878
C	-2.449553	-2.056818	2.015061
C	-5.498120	-0.502438	-2.837485
H	2.107447	-0.990334	1.311602
H	0.909096	-0.556757	0.115139
H	2.231459	-1.851304	-1.626160
H	3.303168	-2.394171	-0.339170
H	4.076231	-0.619714	-1.482451
H	3.049253	3.787137	0.454324
H	5.396628	1.316437	-2.108339
H	4.895686	3.549212	-1.145202
H	-0.693548	0.764023	1.208803
H	-2.080695	2.149533	-1.648597
H	-1.494688	-2.552191	1.829918
H	-2.312852	-1.419367	2.888119
H	-3.195133	-2.816369	2.232978
H	-4.687482	-0.462823	-3.564512
H	-5.798147	0.511161	-2.572991
H	-6.345045	-1.027303	-3.270327

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	1.773894
S1	N9	1.667736
S1	O5	1.450828
S1	O6	1.446606
F2	C20	1.342520
F3	C20	1.339892
F4	C20	1.344530
O7	C23	1.208673
O8	C28	1.427517
O8	C26	1.308666
N9	C23	1.366552
N9	H37	1.032137
N10	C23	1.384126
N10	C24	1.367034
N10	H38	1.012361
N11	C25	1.335482
N11	C24	1.323416
N12	C24	1.325516
N12	C26	1.318226
N13	C26	1.332301
N13	C25	1.316359
C14	C15	1.509376
C14	C16	1.406113
C14	C18	1.390979
C15	C17	1.523835
C15	H30	1.090891
C15	H29	1.090580
C16	C19	1.388180
C17	C20	1.504238
C17	H31	1.092074
C17	H32	1.091725
C18	C21	1.388246
C18	H33	1.080663
C19	C22	1.384585
C19	H34	1.080262
C21	C22	1.382580
C21	H35	1.081974
C22	H36	1.081220
C25	C27	1.485840
C27	H39	1.091531
C27	H40	1.089615
C27	H41	1.086414
C28	H43	1.089659
C28	H42	1.089620
C28	H44	1.086332

Solvation input


CPCM Dielectric	-0.04184567Eh
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	-1853.88947892	Eh
Nuclear Repulsion	3055.26529792	Eh
Electronic Energy	-4909.15477684	Eh
One Electron Energy	-8622.08550160	Eh
Two Electron Energy	3712.93072476	Eh
Potential Energy	-3701.27797122	Eh
Kinetic Energy	1847.38849230	Eh
Virial Ratio	2.00351901
Dispersion correction	-0.024394899	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.73712	3.69172	-0.04540
y	7.44795	-8.42901	-0.98107
z	-6.83194	4.12951	-2.70243
μ [Debye]			7.30858

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88947892	Eh
Final Single Point Energy	-1853.91387382
CPCM Dielectric	-0.04184567	Eh
Nuclear Repulsion	3055.26529792	Eh
Dispersion correction	-0.024394899	Eh

Report data

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