azimsulfuron_CONF34_gas

Title:	azimsulfuron_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427336
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H16N10O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
azimsulfuron_CONF34_gas
S	-2.028507	0.820298	-1.294139
O	-2.679553	2.036413	-1.706905
O	-1.892042	-0.295207	-2.197541
O	-1.033961	2.675117	0.792544
O	5.554753	1.130800	1.122743
O	3.108370	-1.004593	-2.195782
N	-3.827131	0.875483	0.806539
N	-0.476076	1.145850	-0.798108
N	-4.272604	0.171649	1.831065
N	-1.688535	-3.172552	1.178152
N	-0.436901	-1.823713	-0.027816
N	-0.571266	-3.728089	0.787730
N	1.127259	2.058081	0.617121
N	0.186374	-2.946835	0.069487
N	3.337493	1.600810	0.866690
N	2.096893	0.507865	-0.817561
C	-2.810468	0.247497	0.177446
C	-2.587153	-0.940601	0.853659
C	-3.543158	-0.922198	1.877163
C	-1.590310	-1.965864	0.650871
C	-4.432217	2.167412	0.542169
C	-0.201104	2.006973	0.230325
C	2.228947	1.349836	0.191692
C	-0.209758	-5.083523	1.115855
C	4.413985	0.929548	0.485355
C	3.184989	-0.157726	-1.189707
C	4.408251	0.013941	-0.559648
C	5.573918	2.055367	2.197917
C	1.861195	-1.170569	-2.861463
H	-3.708440	-1.665884	2.640026
H	0.263895	0.504375	-1.104153
H	-3.676674	2.946383	0.546589
H	-5.144697	2.335270	1.342365
H	-4.948515	2.169376	-0.413622
H	0.762149	-5.285766	0.677754
H	-0.947536	-5.772707	0.711539
H	-0.159510	-5.202503	2.195735
H	5.293256	-0.524460	-0.861492
H	4.897061	1.758577	2.999740
H	5.306467	3.061319	1.873024
H	6.595983	2.053885	2.567510
H	2.044951	-1.901040	-3.644485
H	1.520146	-0.238941	-3.315314
H	1.088412	-1.545776	-2.191799
H	1.301982	2.684858	1.388086

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	1.762137
S1	N8	1.661949
S1	O3	1.441912
S1	O2	1.439852
O4	C22	1.206713
O5	C28	1.418165
O5	C25	1.322164
O6	C29	1.423420
O6	C26	1.317286
N7	C21	1.450897
N7	C17	1.350455
N7	N9	1.320410
N8	C22	1.369240
N8	H31	1.026017
N9	C19	1.315567
N10	C20	1.320519
N10	N12	1.307418
N11	C20	1.345799
N11	N14	1.288155
N12	C24	1.440679
N12	N14	1.303936
N13	C22	1.384475
N13	C23	1.377068
N13	H45	1.008843
N15	C25	1.324705
N15	C23	1.321925
N16	C26	1.328705
N16	C23	1.320964
C17	C18	1.385175
C18	C20	1.444293
C18	C19	1.400659
C19	H30	1.078122
C21	H34	1.086326
C21	H32	1.085201
C21	H33	1.084490
C24	H37	1.087576
C24	H36	1.087549
C24	H35	1.085098
C25	C27	1.389388
C26	C27	1.386656
C27	H38	1.078990
C28	H39	1.090477
C28	H40	1.090424
C28	H41	1.086839
C29	H43	1.090975
C29	H44	1.089231
C29	H42	1.086498

Total SCF energy

	Value	Units
Total Energy	-1826.96513800	Eh
Nuclear Repulsion	3206.86936124	Eh
Electronic Energy	-5033.83449923	Eh
One Electron Energy	-8878.47155649	Eh
Two Electron Energy	3844.63705726	Eh
Potential Energy	-3647.58760728	Eh
Kinetic Energy	1820.62246928	Eh
Virial Ratio	2.00348379
Dispersion correction	-0.025474095	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.68033	-8.01561	1.66472
y	-4.40358	2.97711	-1.42647
z	4.90618	-3.80644	1.09974
μ [Debye]			6.23417

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.965138	Eh
Final Single Point Energy	-1826.99061209
Nuclear Repulsion	3206.86936124	Eh
Dispersion correction	-0.025474095	Eh

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