azimsulfuron_CONF35_gas

Title:	azimsulfuron_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427335
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_CONF35_gas
S	-1.952949	1.416927	0.722488
O	-1.702049	1.047519	2.093417
O	-2.626533	2.646343	0.393684
O	-1.195054	1.665972	-2.130679
O	5.409687	0.163366	-2.052002
O	3.321744	0.439410	2.085181
N	-3.900478	0.234472	-0.845117
N	-0.454922	1.379301	0.002090
N	-4.385684	-0.935110	-1.219338
N	-1.596992	-3.272711	1.023211
N	-0.336514	-1.472126	1.119778
N	-0.430238	-3.496754	1.568872
N	0.997244	1.250731	-1.809251
N	0.333792	-2.442372	1.638039
N	3.199319	0.713350	-1.930710
N	2.140019	0.846618	0.174487
C	-2.811081	0.091636	-0.059834
C	-2.581126	-1.268106	0.071218
C	-3.609697	-1.850464	-0.680195
C	-1.523658	-1.983622	0.745946
C	-4.546034	1.437136	-1.337245
C	-0.294543	1.454831	-1.355648
C	2.157625	0.922872	-1.144057
C	-0.021930	-4.791659	2.050640
C	4.330667	0.390390	-1.322335
C	3.282384	0.522350	0.771093
C	4.445274	0.274869	0.057441
C	5.306076	0.269231	-3.462326
C	2.137196	0.706823	2.827799
H	-3.794893	-2.899644	-0.845028
H	0.330743	1.035978	0.565122
H	-3.833663	2.057515	-1.871549
H	-4.983894	2.007606	-0.523177
H	-5.327570	1.103936	-2.011276
H	-0.705870	-5.131728	2.824335
H	0.978556	-4.696138	2.459388
H	-0.018860	-5.507694	1.232304
H	5.373855	0.013156	0.540615
H	5.020244	1.274223	-3.774111
H	4.584063	-0.438854	-3.870244
H	6.296057	0.038617	-3.846945
H	1.336302	0.011256	2.580950
H	1.785880	1.727537	2.671167
H	2.414082	0.581835	3.870819
H	1.086746	1.294302	-2.813158

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	1.762048
S1	N8	1.662671
S1	O2	1.441825
S1	O3	1.439893
O4	C22	1.206720
O5	C28	1.418082
O5	C25	1.322210
O6	C29	1.423427
O6	C26	1.317291
N7	C21	1.450977
N7	C17	1.350503
N7	N9	1.320374
N8	C22	1.369262
N8	H31	1.025741
N9	C19	1.315562
N10	C20	1.320608
N10	N12	1.307385
N11	C20	1.345619
N11	N14	1.288131
N12	C24	1.440692
N12	N14	1.303935
N13	C22	1.384242
N13	C23	1.377120
N13	H45	1.008830
N15	C25	1.324527
N15	C23	1.322062
N16	C26	1.328942
N16	C23	1.320864
C17	C18	1.385263
C18	C20	1.444112
C18	C19	1.400614
C19	H30	1.078075
C21	H33	1.086215
C21	H32	1.085276
C21	H34	1.084499
C24	H37	1.087377
C24	H35	1.087210
C24	H36	1.084975
C25	C27	1.389339
C26	C27	1.386672
C27	H38	1.078987
C28	H40	1.090451
C28	H39	1.090376
C28	H41	1.086820
C29	H43	1.090786
C29	H42	1.089118
C29	H44	1.086360

Total SCF energy

	Value	Units
Total Energy	-1826.96511382	Eh
Nuclear Repulsion	3207.73515805	Eh
Electronic Energy	-5034.70027186	Eh
One Electron Energy	-8880.20344849	Eh
Two Electron Energy	3845.50317662	Eh
Potential Energy	-3647.58928847	Eh
Kinetic Energy	1820.62417466	Eh
Virial Ratio	2.00348284
Dispersion correction	-0.025485736	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.52292	-7.87830	1.64461
y	-6.57563	4.75392	-1.82171
z	-2.24739	2.04757	-0.19982
μ [Debye]			6.25886

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.96511382	Eh
Final Single Point Energy	-1826.99059955
Nuclear Repulsion	3207.73515805	Eh
Dispersion correction	-0.025485736	Eh

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