azimsulfuron_CONF41_gas

Title:	azimsulfuron_CONF41_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427328
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_CONF41_gas
S	-1.522057	1.742074	1.053848
O	-0.925281	1.470064	2.337881
O	-2.153704	3.006583	0.779971
O	-1.584943	1.652232	-1.908143
O	3.784544	0.197309	1.043866
O	4.525522	-0.843809	-3.419441
N	-3.927965	0.657369	0.227648
N	-0.299201	1.467099	-0.038967
N	-4.597188	-0.477134	0.135790
N	-1.492789	-2.920861	1.768029
N	-0.112539	-1.264991	1.329482
N	-0.242327	-3.225754	1.998080
N	0.552046	0.974033	-2.145715
N	0.594231	-2.257912	1.746193
N	2.163067	0.598196	-0.512362
N	2.536954	0.074682	-2.783247
C	-2.676712	0.459348	0.695643
C	-2.535692	-0.901747	0.912475
C	-3.780913	-1.425373	0.542137
C	-1.394736	-1.672801	1.347541
C	-4.581703	1.879760	-0.201080
C	-0.527526	1.394054	-1.387297
C	1.804999	0.532554	-1.782117
C	0.177598	-4.514897	2.485111
C	3.376906	0.151425	-0.207797
C	3.744836	-0.366175	-2.465102
C	4.240047	-0.356130	-1.167094
C	2.911109	0.731003	2.032894
C	4.026307	-0.878522	-4.746276
H	-4.093810	-2.456935	0.554762
H	0.578233	1.078087	0.323917
H	-4.715644	2.564581	0.631462
H	-5.549838	1.582448	-0.589097
H	-4.001601	2.365771	-0.979090
H	-0.288421	-4.717757	3.446173
H	1.256712	-4.494932	2.595946
H	-0.105756	-5.289428	1.776445
H	5.226659	-0.717593	-0.921823
H	2.678034	1.779076	1.839343
H	3.453419	0.654455	2.971337
H	1.982974	0.165589	2.104718
H	4.820995	-1.312875	-5.347067
H	3.793236	0.119404	-5.118711
H	3.131315	-1.496377	-4.826404
H	0.352768	0.904075	-3.132236

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	1.762647
S1	N8	1.662899
S1	O2	1.441829
S1	O3	1.439781
O4	C22	1.206676
O5	C28	1.423339
O5	C25	1.317169
O6	C29	1.418066
O6	C26	1.322259
N7	C21	1.451007
N7	C17	1.350506
N7	N9	1.320377
N8	C22	1.369475
N8	H31	1.026112
N9	C19	1.315515
N10	C20	1.320636
N10	N12	1.307493
N11	C20	1.345609
N11	N14	1.288047
N12	C24	1.440634
N12	N14	1.303838
N13	C22	1.384591
N13	C23	1.377316
N13	H45	1.008875
N15	C25	1.328823
N15	C23	1.320909
N16	C26	1.324594
N16	C23	1.321993
C17	C18	1.385454
C18	C20	1.444156
C18	C19	1.400682
C19	H30	1.078046
C21	H32	1.086299
C21	H34	1.085368
C21	H33	1.084545
C24	H37	1.087380
C24	H35	1.087183
C24	H36	1.084975
C25	C27	1.386678
C26	C27	1.389302
C27	H38	1.078989
C28	H39	1.090983
C28	H41	1.089168
C28	H40	1.086570
C29	H44	1.090493
C29	H43	1.090361
C29	H42	1.086803

Total SCF energy

	Value	Units
Total Energy	-1826.96490495	Eh
Nuclear Repulsion	3214.28547327	Eh
Electronic Energy	-5041.25037822	Eh
One Electron Energy	-8893.29222920	Eh
Two Electron Energy	3852.04185098	Eh
Potential Energy	-3647.58801523	Eh
Kinetic Energy	1820.62311028	Eh
Virial Ratio	2.00348331
Dispersion correction	-0.025638294	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.77922	-6.43516	1.34406
y	-8.17857	6.11776	-2.06081
z	-3.96595	3.54099	-0.42495
μ [Debye]			6.34636

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.96490495	Eh
Final Single Point Energy	-1826.99054324
Nuclear Repulsion	3214.28547327	Eh
Dispersion correction	-0.025638294	Eh

Report data

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