nicosulfuron_CONF131_gas

Title:	nicosulfuron_CONF131_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428764
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18N6O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
nicosulfuron_CONF131_gas
S	0.014920	-2.733331	-0.094052
O	-0.571093	-3.289493	-1.302752
O	-1.292992	-1.765748	0.452628
O	-3.435384	1.152992	0.560426
O	2.789008	-2.123218	0.632233
O	-0.379441	2.225780	-2.667010
O	3.807047	4.075058	-1.908618
N	-4.243785	-0.943927	0.849215
N	0.973088	-1.430399	-0.552697
N	-0.063531	-1.270648	2.313592
N	2.858783	-0.085970	-0.334377
N	1.200663	1.045728	-1.512709
N	3.328888	1.990040	-1.117535
C	-1.157552	-1.096675	1.611131
C	-2.199398	-0.240521	1.978636
C	-3.351341	0.047549	1.062265
C	-2.028248	0.474508	3.149765
C	-0.886628	0.282202	3.918123
C	0.067407	-0.602360	3.453161
C	-4.195995	-2.243361	1.473512
C	-5.294087	-0.769337	-0.126622
C	2.230069	-1.285712	-0.027972
C	2.429434	1.025506	-1.020756
C	0.835491	2.146629	-2.163595
C	2.952466	3.075510	-1.775956
C	1.690695	3.223233	-2.338160
C	-1.306835	1.179282	-2.409215
C	5.097079	3.942846	-1.334712
H	-2.788078	1.180380	3.459511
H	0.588746	-0.658158	-1.109356
H	0.982174	-0.781450	4.005065
H	-5.195071	-2.516351	1.818511
H	-3.853944	-3.012342	0.777668
H	-3.542244	-2.244777	2.341339
H	-5.240044	0.223572	-0.560272
H	-6.274077	-0.894694	0.338864
H	-5.198625	-1.510042	-0.924038
H	3.801991	-0.021430	0.017393
H	1.392626	4.115610	-2.866311
H	-1.506867	1.070201	-1.343360
H	-0.969237	0.226893	-2.821663
H	-2.225688	1.474946	-2.907317
H	5.644303	3.099358	-1.756499
H	5.048292	3.818782	-0.252450
H	5.618369	4.866969	-1.569987
H	-0.737674	0.817319	4.844687

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	O3	1.716307
S1	N9	1.681093
S1	O2	1.453851
O3	C14	1.344668
O4	C16	1.216926
O5	C22	1.204035
O6	C27	1.421857
O6	C24	1.317479
O7	C28	1.418108
O7	C25	1.321743
N8	C21	1.444255
N8	C20	1.442414
N8	C16	1.350878
N9	C22	1.369771
N9	H30	1.026618
N10	C19	1.327543
N10	C14	1.311716
N11	C22	1.388721
N11	C23	1.375077
N11	H38	1.008736
N12	C24	1.330032
N12	C23	1.323747
N13	C25	1.324182
N13	C23	1.322388
C14	C15	1.397678
C15	C16	1.499898
C15	C17	1.382788
C17	C18	1.389479
C17	H29	1.082377
C18	C19	1.381601
C18	H46	1.080305
C19	H31	1.083268
C20	H33	1.092030
C20	H32	1.091650
C20	H34	1.086516
C21	H37	1.092533
C21	H36	1.092141
C21	H35	1.084823
C24	C26	1.385974
C25	C26	1.389231
C26	H39	1.078946
C27	H41	1.091389
C27	H40	1.089935
C27	H42	1.086192
C28	H44	1.090442
C28	H43	1.090335
C28	H45	1.086785

Total SCF energy

	Value	Units
Total Energy	-1760.65513615	Eh
Nuclear Repulsion	2986.34931874	Eh
Electronic Energy	-4747.00445489	Eh
One Electron Energy	-8349.80205812	Eh
Two Electron Energy	3602.79760323	Eh
Potential Energy	-3515.16774100	Eh
Kinetic Energy	1754.51260485	Eh
Virial Ratio	2.00350099
Dispersion correction	-0.025100433	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.35635	12.94452	-0.41184
y	7.67060	-6.61230	1.05830
z	1.69963	-0.85573	0.84390
μ [Debye]			3.59624

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.65513615	Eh
Final Single Point Energy	-1760.68023658
Nuclear Repulsion	2986.34931874	Eh
Dispersion correction	-0.025100433	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License