azimsulfuron_CONF7_gas

Title:	azimsulfuron_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427320
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_CONF7_gas
S	-2.048296	0.745415	-1.343057
O	-2.716602	1.929061	-1.817782
O	-1.906110	-0.418212	-2.182548
O	-1.053786	2.725266	0.627572
O	3.094792	-1.096001	-2.169564
O	5.540792	1.226614	1.020432
N	-3.828759	0.902409	0.767973
N	-0.494603	1.115825	-0.881451
N	-4.260632	0.251969	1.832424
N	-1.666013	-3.114551	1.315183
N	-0.421697	-1.806992	0.057719
N	-0.546554	-3.679405	0.944762
N	1.110680	2.114049	0.471846
N	0.206493	-2.922476	0.196244
N	2.082072	0.489864	-0.877464
N	3.322163	1.676741	0.742224
C	-2.812244	0.248565	0.165352
C	-2.575202	-0.900080	0.902485
C	-3.523075	-0.833089	1.931282
C	-1.573805	-1.928592	0.742125
C	-4.448244	2.171961	0.437502
C	-0.219684	2.033078	0.097263
C	2.213333	1.386059	0.083858
C	-0.178913	-5.020985	1.319473
C	3.170574	-0.194276	-1.212329
C	4.399328	0.987238	0.397707
C	4.393764	0.013649	-0.593516
C	1.848664	-1.297799	-2.826992
C	5.561234	2.214212	2.037832
H	-3.677325	-1.535452	2.734532
H	0.248303	0.463597	-1.156289
H	-5.163536	2.372128	1.227238
H	-4.963113	2.118914	-0.517049
H	-3.702217	2.958954	0.402343
H	-0.131165	-5.103286	2.402557
H	0.795152	-5.232268	0.890967
H	-0.911432	-5.727216	0.936361
H	5.279110	-0.539836	-0.865209
H	1.074188	-1.632257	-2.138359
H	2.032466	-2.072322	-3.566359
H	1.510780	-0.393117	-3.333945
H	4.887697	1.965049	2.858149
H	5.290806	3.198089	1.653886
H	6.584236	2.237046	2.403493
H	1.286190	2.782571	1.206698

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	1.762321
S1	N8	1.662602
S1	O3	1.441870
S1	O2	1.439797
O4	C22	1.206681
O5	C28	1.423295
O5	C25	1.317251
O6	C29	1.418052
O6	C26	1.322130
N7	C21	1.450770
N7	C17	1.350543
N7	N9	1.320092
N8	C22	1.369239
N8	H31	1.026083
N9	C19	1.315718
N10	C20	1.320377
N10	N12	1.307463
N11	C20	1.345567
N11	N14	1.287679
N12	C24	1.440627
N12	N14	1.303956
N13	C22	1.384463
N13	C23	1.377079
N13	H45	1.008827
N15	C25	1.328540
N15	C23	1.320808
N16	C26	1.324534
N16	C23	1.321910
C17	C18	1.385258
C18	C20	1.444420
C18	C19	1.400491
C19	H30	1.078108
C21	H33	1.085851
C21	H34	1.084966
C21	H32	1.084155
C24	H35	1.087255
C24	H37	1.087254
C24	H36	1.084924
C25	C27	1.386491
C26	C27	1.389399
C27	H38	1.078888
C28	H41	1.090695
C28	H39	1.088986
C28	H40	1.086431
C29	H42	1.090254
C29	H43	1.090211
C29	H44	1.086629

Total SCF energy

	Value	Units
Total Energy	-1826.96512253	Eh
Nuclear Repulsion	3207.58749117	Eh
Electronic Energy	-5034.55261370	Eh
One Electron Energy	-8879.90938973	Eh
Two Electron Energy	3845.35677603	Eh
Potential Energy	-3647.59637315	Eh
Kinetic Energy	1820.63125063	Eh
Virial Ratio	2.00347894
Dispersion correction	-0.025494996	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.71818	-8.04306	1.67512
y	-4.09878	2.73939	-1.35938
z	4.97502	-3.83174	1.14328
μ [Debye]			6.20585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.96512253	Eh
Final Single Point Energy	-1826.99061752
Nuclear Repulsion	3207.58749117	Eh
Dispersion correction	-0.025494996	Eh

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