foramsulfuron_CONF161_octanol

Title:	foramsulfuron_CONF161_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428072
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20N6O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
foramsulfuron_CONF161_octanol
S	-0.992044	1.299716	-1.399400
O	-1.585217	1.281384	-2.718201
O	-0.527589	2.550590	-0.830340
O	0.328622	0.797859	1.714303
O	-0.666990	-1.528824	-2.205736
O	-6.284724	-2.373442	1.281987
O	5.580427	-2.940589	0.012824
O	4.208264	1.476714	0.395032
N	0.354114	0.326017	-1.380454
N	-0.939674	2.578438	2.307065
N	-5.114538	-1.524088	-0.496129
N	1.463286	-1.710507	-1.490232
N	3.520330	-2.322424	-0.748401
N	2.823601	-0.078160	-0.546349
C	-2.115205	0.538998	-0.258725
C	-1.938115	0.714522	1.111218
C	-3.171295	-0.188625	-0.771636
C	-4.084745	-0.794359	0.090520
C	-2.861565	0.113175	1.953204
C	-0.740739	1.393121	1.715033
C	-3.920227	-0.636212	1.465886
C	-2.087158	3.421464	2.049675
C	0.176775	3.238930	2.949410
C	0.312187	-0.997980	-1.728444
C	2.652000	-1.339612	-0.900142
C	-6.100872	-2.240312	0.090417
C	4.672011	-2.001234	-0.177750
C	3.984215	0.230542	0.023772
C	4.976411	-0.711219	0.241109
C	5.285788	-4.274031	-0.393549
C	3.180704	2.448038	0.208533
H	-3.294322	-0.293075	-1.841510
H	-2.758870	0.227201	3.024711
H	-4.605216	-1.085184	2.165969
H	-5.121362	-1.542287	-1.505843
H	-2.877972	2.881369	1.538649
H	-1.806062	4.273577	1.427180
H	-2.491704	3.802128	2.987551
H	0.743635	3.849576	2.241405
H	-0.201473	3.893197	3.733737
H	0.849382	2.517064	3.404103
H	1.403872	-2.686720	-1.748448
H	-6.745175	-2.709397	-0.665057
H	5.918682	-0.460815	0.706216
H	5.127858	-4.342880	-1.470050
H	4.411736	-4.670837	0.123161
H	6.158594	-4.862410	-0.122481
H	3.585779	3.380905	0.592464
H	2.284730	2.188094	0.771617
H	2.933920	2.578610	-0.845838
H	1.193797	0.663401	-0.889184

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	C15	1.772377
S1	N9	1.661502
S1	O3	1.450598
S1	O2	1.446176
O4	C20	1.223875
O5	C24	1.211772
O6	C26	1.212998
O7	C30	1.424787
O7	C27	1.320578
O8	C31	1.426230
O8	C28	1.319461
N9	C24	1.369607
N9	H51	1.029680
N10	C23	1.447520
N10	C22	1.446949
N10	C20	1.339796
N11	C18	1.391810
N11	C26	1.352726
N11	H35	1.009901
N12	C25	1.377973
N12	C24	1.374579
N12	H42	1.011532
N13	C27	1.324830
N13	C25	1.320205
N14	C28	1.329421
N14	C25	1.321317
C15	C16	1.392449
C15	C17	1.381245
C16	C20	1.502930
C16	C19	1.386838
C17	C18	1.394495
C17	H32	1.081978
C18	C21	1.394169
C19	C21	1.385577
C19	H33	1.082440
C21	H34	1.077452
C22	H37	1.092068
C22	H38	1.090034
C22	H36	1.085466
C23	H39	1.093385
C23	H40	1.089177
C23	H41	1.086387
C26	H43	1.098138
C27	C29	1.390051
C28	C29	1.385136
C29	H44	1.080232
C30	H45	1.090200
C30	H46	1.090143
C30	H47	1.086949
C31	H50	1.090711
C31	H49	1.089681
C31	H48	1.087074

Solvation input


CPCM Dielectric	-0.05239633Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1913.37639399	Eh
Nuclear Repulsion	3502.05481064	Eh
Electronic Energy	-5415.43120463	Eh
One Electron Energy	-9587.33852879	Eh
Two Electron Energy	4171.90732417	Eh
Potential Energy	-3819.77453749	Eh
Kinetic Energy	1906.39814350	Eh
Virial Ratio	2.00366044
Dispersion correction	-0.030573187	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.56117	-4.12889	0.43228
y	7.64059	-7.38731	0.25327
z	13.17900	-12.40995	0.76905
μ [Debye]			2.33298

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1913.37639399	Eh
Final Single Point Energy	-1913.40696718
CPCM Dielectric	-0.05239633	Eh
Nuclear Repulsion	3502.05481064	Eh
Dispersion correction	-0.030573187	Eh

Report data

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