mesosulfuron_CONF285_octanol

Title:	mesosulfuron_CONF285_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428892
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H21N5O9S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
mesosulfuron_CONF285_octanol
S	-0.455567	1.290562	-1.785525
S	5.189780	-0.014124	0.324534
O	0.271623	1.097039	-3.020386
O	-1.661709	2.097917	-1.775037
O	-1.764939	3.761800	1.053621
O	4.412788	0.287791	1.518263
O	6.627776	-0.210597	0.451862
O	-1.883344	1.532246	1.197746
O	1.091104	-1.168169	-1.252756
O	-3.581295	-5.276427	1.453600
O	-5.060923	-1.110905	0.041409
N	4.860433	1.190681	-0.766922
N	-0.952053	-0.181729	-1.198990
N	-0.644698	-2.347320	-0.424673
N	-2.109510	-3.810406	0.509083
N	-2.862833	-1.689429	-0.196396
C	0.661814	1.934972	-0.568536
C	2.920445	2.472283	0.047067
C	4.392170	2.474012	-0.260919
C	2.017681	1.897258	-0.840552
C	0.167228	2.559999	0.576978
C	2.434819	3.093923	1.186287
C	1.072928	3.150001	1.444165
C	-1.276285	2.543864	0.958837
C	4.520101	-1.447880	-0.464178
C	-0.089986	-1.221440	-0.983968
C	-1.935514	-2.615149	-0.023138
C	-3.133635	3.892115	1.448093
C	-3.339847	-4.098900	0.907670
C	-4.094271	-1.994542	0.201641
C	-4.404705	-3.214605	0.778792
C	-2.507115	-6.201239	1.599488
C	-4.756730	0.150210	-0.549561
H	4.956916	2.828531	0.604290
H	4.583627	3.188860	-1.061908
H	2.382819	1.427824	-1.743288
H	3.122818	3.545627	1.889506
H	0.721515	3.641379	2.341642
H	5.577125	1.264490	-1.479007
H	-1.923210	-0.285519	-0.873966
H	5.004128	-1.594804	-1.427683
H	3.448786	-1.326537	-0.599575
H	4.719894	-2.306822	0.175084
H	-3.341314	4.957876	1.452645
H	-3.300869	3.486325	2.444430
H	-3.796609	3.401208	0.737044
H	-5.404645	-3.461218	1.104439
H	-2.939852	-7.079976	2.070576
H	-1.716410	-5.805526	2.237113
H	-2.083432	-6.483517	0.635538
H	-4.370449	0.039934	-1.563479
H	-5.699222	0.690203	-0.589979
H	-4.050010	0.715270	0.057674
H	0.015116	-3.097404	-0.265362

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	C17	1.773377
S1	N13	1.660772
S1	O4	1.451451
S1	O3	1.446077
S2	C25	1.768104
S2	N12	1.658705
S2	O7	1.456931
S2	O6	1.455973
O5	C28	1.430356
O5	C24	1.315726
O8	C24	1.203731
O9	C26	1.212460
O10	C32	1.424929
O10	C29	1.320192
O11	C33	1.425549
O11	C30	1.319433
N12	C19	1.456794
N12	H39	1.012996
N13	C26	1.367623
N13	H40	1.029349
N14	C27	1.378103
N14	C26	1.374090
N14	H54	1.011613
N15	C29	1.325077
N15	C27	1.319914
N16	C30	1.329649
N16	C27	1.321702
C17	C21	1.395520
C17	C20	1.383398
C18	C19	1.503607
C18	C20	1.390505
C18	C22	1.385674
C19	H34	1.092341
C19	H35	1.090526
C20	H36	1.081030
C21	C24	1.493254
C21	C23	1.385788
C22	C23	1.387225
C22	H37	1.082541
C23	H38	1.081854
C25	H43	1.089199
C25	H41	1.088214
C25	H42	1.086633
C28	H46	1.089089
C28	H45	1.088724
C28	H44	1.085817
C29	C31	1.390147
C30	C31	1.384928
C31	H47	1.080159
C32	H50	1.090132
C32	H49	1.090123
C32	H48	1.086906
C33	H51	1.090598
C33	H53	1.089716
C33	H52	1.086976

Solvation input


CPCM Dielectric	-0.05690155Eh
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	-2407.87384883	Eh
Nuclear Repulsion	4123.20856612	Eh
Electronic Energy	-6531.08241496	Eh
One Electron Energy	-11511.08637427	Eh
Two Electron Energy	4980.00395931	Eh
Potential Energy	-4807.50931196	Eh
Kinetic Energy	2399.63546312	Eh
Virial Ratio	2.00343318
Dispersion correction	-0.032921755	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.42836	3.29522	-1.13314
y	-2.15736	2.18881	0.03144
z	6.16532	-5.44918	0.71614
μ [Debye]			3.40815

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.87384883	Eh
Final Single Point Energy	-2407.90677059
CPCM Dielectric	-0.05690155	Eh
Nuclear Repulsion	4123.20856612	Eh
Dispersion correction	-0.032921755	Eh

Report data

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