cinosulfuron_CONF106_gas

Title:	cinosulfuron_CONF106_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426914
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H19N5O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
cinosulfuron_CONF106_gas
S	-2.085397	-0.838912	0.963677
O	-0.707240	1.632767	0.199591
O	-1.610362	-0.320781	2.228515
O	-3.026331	-1.929815	0.929721
O	-1.982801	3.265168	2.209902
O	-1.652389	-1.906602	-1.791007
O	5.079528	-1.726381	-2.411606
O	3.408176	-0.338913	1.518611
N	-0.673427	-1.291920	0.172227
N	0.597141	-1.863431	-1.701588
N	1.997195	-1.083058	-0.023599
N	2.831023	-1.817936	-2.102375
N	4.314164	-1.031221	-0.446799
C	-2.725891	0.471407	-0.036974
C	-1.982613	1.637378	-0.228436
C	-4.000420	0.335366	-0.567968
C	-2.557842	2.684056	-0.940657
C	-0.144188	2.778496	0.812057
C	-4.563711	1.383456	-1.271635
C	-3.838609	2.553700	-1.447437
C	-0.624635	2.942083	2.234827
C	-0.670743	-1.694820	-1.130296
C	1.843249	-1.572885	-1.241165
C	-2.649676	3.002106	3.414037
C	4.032830	-1.527461	-1.646556
C	3.259135	-0.831830	0.312265
C	4.873387	-2.250785	-3.715452
C	4.726197	-0.053047	1.968478
H	-4.541830	-0.588935	-0.426297
H	-2.009063	3.600183	-1.108794
H	0.211120	-1.019050	0.607492
H	-0.335441	3.686929	0.232185
H	0.933116	2.609103	0.809197
H	-5.557058	1.285724	-1.686169
H	-4.271231	3.377927	-1.999204
H	-0.437820	2.010852	2.783331
H	-0.027658	3.732603	2.717861
H	0.564881	-2.203904	-2.651150
H	-2.579026	1.946147	3.694631
H	-2.264978	3.608186	4.244339
H	-3.699624	3.252182	3.269002
H	4.413364	-3.238398	-3.683891
H	5.861770	-2.322949	-4.160459
H	4.247422	-1.593753	-4.319221
H	5.347834	-0.947856	1.984320
H	4.611719	0.331191	2.978123
H	5.211073	0.694844	1.341421

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	C14	1.768748
S1	N9	1.680854
S1	O3	1.447043
S1	O4	1.441034
O2	C18	1.415923
O2	C15	1.345290
O5	C24	1.401380
O5	C21	1.396288
O6	C22	1.202090
O7	C27	1.420390
O7	C25	1.311658
O8	C28	1.421717
O8	C26	1.311660
N9	C22	1.363415
N9	H31	1.022906
N10	C22	1.400833
N10	C23	1.359850
N10	H38	1.009272
N11	C26	1.329817
N11	C23	1.321400
N12	C23	1.333203
N12	C25	1.317758
N13	C25	1.328465
N13	C26	1.314922
C14	C15	1.395926
C14	C16	1.387403
C15	C17	1.390569
C16	C19	1.382366
C16	H29	1.080522
C17	C20	1.383540
C17	H30	1.081072
C18	C21	1.510584
C18	H32	1.094568
C18	H33	1.090544
C19	C20	1.387858
C19	H34	1.080800
C20	H35	1.082108
C21	H37	1.102100
C21	H36	1.096790
C24	H40	1.097601
C24	H39	1.094885
C24	H41	1.089020
C27	H44	1.089982
C27	H42	1.089953
C27	H43	1.086342
C28	H47	1.089792
C28	H45	1.089664
C28	H46	1.086337

Total SCF energy

	Value	Units
Total Energy	-1781.71926885	Eh
Nuclear Repulsion	3052.41048354	Eh
Electronic Energy	-4834.12975239	Eh
One Electron Energy	-8511.98461591	Eh
Two Electron Energy	3677.85486353	Eh
Potential Energy	-3557.08696315	Eh
Kinetic Energy	1775.36769430	Eh
Virial Ratio	2.00357761
Dispersion correction	-0.025011619	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.53221	-3.33041	2.20180
y	17.51991	-16.07296	1.44695
z	5.09693	-5.90691	-0.80998
μ [Debye]			7.00616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71926885	Eh
Final Single Point Energy	-1781.74428047
Nuclear Repulsion	3052.41048354	Eh
Dispersion correction	-0.025011619	Eh

Report data

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