foramsulfuron_CONF183_octanol

Title:	foramsulfuron_CONF183_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428063
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_CONF183_octanol
S	-0.346059	1.626799	0.608434
O	-0.277332	2.778677	-0.264675
O	0.004358	1.758422	2.009437
O	-3.008041	3.876188	0.633546
O	-0.207709	0.257656	-2.019950
O	-1.517488	-3.103402	1.863462
O	5.326344	-3.606714	-1.284313
O	4.101457	-1.005635	2.361814
N	0.672564	0.429848	0.066570
N	-2.957385	3.501837	-1.600527
N	-3.568716	-2.354705	1.174043
N	1.639040	-0.945972	-1.531193
N	3.478069	-2.275922	-1.409030
N	2.856590	-0.964526	0.448756
C	-1.952785	0.892323	0.458285
C	-3.011119	1.633860	-0.043161
C	-2.088310	-0.420131	0.887267
C	-3.329671	-1.039631	0.787557
C	-4.245996	0.996984	-0.130438
C	-2.952110	3.112039	-0.319414
C	-4.403804	-0.313527	0.268138
C	-2.605996	2.631164	-2.700938
C	-2.935567	4.916579	-1.903747
C	0.643497	-0.051021	-1.216205
C	2.701983	-1.409497	-0.786659
C	-2.701709	-3.272123	1.660090
C	4.513336	-2.733654	-0.719604
C	3.901974	-1.426871	1.127680
C	4.792232	-2.337235	0.583717
C	5.053867	-4.039522	-2.614337
C	3.188628	-0.068759	2.928850
H	-1.238683	-0.960109	1.274524
H	-5.101119	1.535710	-0.517325
H	-5.377373	-0.779729	0.178148
H	-4.518714	-2.679266	1.065387
H	-2.622423	1.586688	-2.408297
H	-1.604196	2.859675	-3.069621
H	-3.312279	2.764747	-3.520558
H	-3.401917	5.080519	-2.874303
H	-3.488006	5.484536	-1.160631
H	-1.912906	5.300229	-1.946430
H	1.581606	-1.318402	-2.470008
H	-3.207231	-4.226360	1.858725
H	5.641845	-2.714022	1.134134
H	4.088768	-4.541510	-2.685480
H	5.842805	-4.745666	-2.859876
H	5.080767	-3.211607	-3.322918
H	2.183582	-0.484599	3.011454
H	3.161362	0.863502	2.363606
H	3.563690	0.138772	3.927484
H	1.452499	0.132785	0.671704

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	1.773011
S1	N9	1.662498
S1	O3	1.450147
S1	O2	1.447020
O4	C20	1.222777
O5	C24	1.210718
O6	C26	1.213345
O7	C30	1.424967
O7	C27	1.319891
O8	C31	1.425666
O8	C28	1.319212
N9	C24	1.370252
N9	H51	1.030889
N10	C23	1.447036
N10	C22	1.446530
N10	C20	1.339112
N11	C18	1.391378
N11	C26	1.352627
N11	H35	1.009773
N12	C25	1.378054
N12	C24	1.375231
N12	H42	1.011621
N13	C27	1.325370
N13	C25	1.319222
N14	C28	1.329484
N14	C25	1.322177
C15	C17	1.387418
C15	C16	1.386144
C16	C20	1.504929
C16	C19	1.392174
C17	C18	1.390935
C17	H32	1.078615
C18	C21	1.396705
C19	C21	1.378842
C19	H33	1.082193
C21	H34	1.083180
C22	H37	1.091672
C22	H38	1.090164
C22	H36	1.084822
C23	H41	1.093090
C23	H39	1.089191
C23	H40	1.086271
C26	H43	1.097988
C27	C29	1.390531
C28	C29	1.384636
C29	H44	1.080171
C30	H45	1.090169
C30	H47	1.090071
C30	H46	1.086900
C31	H48	1.090809
C31	H49	1.090575
C31	H50	1.086743

Solvation input


CPCM Dielectric	-0.06259766Eh
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	-1913.37358181	Eh
Nuclear Repulsion	3476.30541444	Eh
Electronic Energy	-5389.67899625	Eh
One Electron Energy	-9536.67827834	Eh
Two Electron Energy	4146.99928209	Eh
Potential Energy	-3819.77981119	Eh
Kinetic Energy	1906.40622939	Eh
Virial Ratio	2.00365471
Dispersion correction	-0.029156788	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.77513	2.56308	-1.21205
y	0.20872	-3.90738	-3.69867
z	-10.63717	8.32441	-2.31275
μ [Debye]			11.50792

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1913.37358181	Eh
Final Single Point Energy	-1913.4027386
CPCM Dielectric	-0.06259766	Eh
Nuclear Repulsion	3476.30541444	Eh
Dispersion correction	-0.029156788	Eh

Report data

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