foramsulfuron_CONF158_octanol

Title:	foramsulfuron_CONF158_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428075
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_CONF158_octanol
S	-0.981426	1.294007	-1.372519
O	-1.556231	1.272942	-2.699305
O	-0.516194	2.544777	-0.804320
O	0.285153	0.827759	1.779278
O	-0.657787	-1.534614	-2.180576
O	-6.314192	-2.359893	1.255376
O	5.634869	-2.933593	-0.082653
O	4.213897	1.452996	0.447143
N	0.357686	0.311533	-1.329319
N	-0.994773	2.626154	2.292343
N	-5.110650	-1.532525	-0.510677
N	1.474762	-1.718171	-1.473263
N	3.551958	-2.323000	-0.784754
N	2.830862	-0.094330	-0.508736
C	-2.123168	0.543565	-0.243561
C	-1.966338	0.728452	1.127420
C	-3.168700	-0.191842	-0.766927
C	-4.091311	-0.796162	0.086246
C	-2.897222	0.126390	1.960562
C	-0.783278	1.423341	1.740502
C	-3.945429	-0.630874	1.462984
C	-2.139634	3.456467	1.984959
C	0.116148	3.317794	2.911058
C	0.319791	-1.007049	-1.696567
C	2.668896	-1.347805	-0.894167
C	-6.108963	-2.240037	0.065781
C	4.710443	-2.001893	-0.228231
C	3.998637	0.214472	0.046619
C	5.006751	-0.719632	0.219100
C	5.348899	-4.259302	-0.519187
C	3.169817	2.414881	0.308060
H	-3.275835	-0.303528	-1.837876
H	-2.809277	0.246751	3.032711
H	-4.637126	-1.080579	2.156070
H	-5.100029	-1.559510	-1.520200
H	-2.522537	3.914402	2.897233
H	-2.945906	2.882874	1.537284
H	-1.865685	4.253631	1.290096
H	-0.266560	3.995068	3.673571
H	0.795269	2.617523	3.389353
H	0.677080	3.908756	2.181470
H	1.420729	-2.689795	-1.749340
H	-6.739901	-2.717137	-0.695866
H	5.954722	-0.469390	0.672641
H	5.164297	-4.300542	-1.592851
H	4.494134	-4.683442	0.008014
H	6.236533	-4.842025	-0.286954
H	2.905444	2.575946	-0.737968
H	3.567879	3.340799	0.715490
H	2.286399	2.124063	0.875675
H	1.197070	0.647228	-0.836159

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	1.772367
S1	N9	1.661428
S1	O3	1.450419
S1	O2	1.446100
O4	C20	1.223833
O5	C24	1.211713
O6	C26	1.213104
O7	C30	1.424726
O7	C27	1.320538
O8	C31	1.426419
O8	C28	1.319355
N9	C24	1.369294
N9	H51	1.029788
N10	C23	1.447522
N10	C22	1.447277
N10	C20	1.340156
N11	C18	1.391977
N11	C26	1.352592
N11	H35	1.009939
N12	C25	1.377853
N12	C24	1.374597
N12	H42	1.011529
N13	C27	1.324732
N13	C25	1.320142
N14	C28	1.329465
N14	C25	1.321359
C15	C16	1.392253
C15	C17	1.381258
C16	C20	1.502788
C16	C19	1.386777
C17	C18	1.394388
C17	H32	1.082074
C18	C21	1.394277
C19	C21	1.385558
C19	H33	1.082462
C21	H34	1.077519
C22	H38	1.092407
C22	H36	1.090212
C22	H37	1.086046
C23	H41	1.093700
C23	H39	1.089308
C23	H40	1.086440
C26	H43	1.098095
C27	C29	1.389999
C28	C29	1.385133
C29	H44	1.080264
C30	H45	1.090199
C30	H46	1.090165
C30	H47	1.086919
C31	H48	1.090876
C31	H50	1.089582
C31	H49	1.087096

Solvation input


CPCM Dielectric	-0.05219467Eh
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	-1913.37641862	Eh
Nuclear Repulsion	3498.56748956	Eh
Electronic Energy	-5411.94390818	Eh
One Electron Energy	-9580.30111052	Eh
Two Electron Energy	4168.35720235	Eh
Potential Energy	-3819.77377261	Eh
Kinetic Energy	1906.39735399	Eh
Virial Ratio	2.00366087
Dispersion correction	-0.030541113	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.41850	-3.97332	0.44517
y	7.81852	-7.56480	0.25372
z	12.72005	-12.05302	0.66703
μ [Debye]			2.13796

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1913.37641862	Eh
Final Single Point Energy	-1913.40695973
CPCM Dielectric	-0.05219467	Eh
Nuclear Repulsion	3498.56748956	Eh
Dispersion correction	-0.030541113	Eh

Report data

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