azimsulfuron_CONF18_gas

Title:	azimsulfuron_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427354
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_CONF18_gas
S	-1.992578	0.804818	-1.295818
O	-2.617335	2.024752	-1.737515
O	-1.854507	-0.324979	-2.181127
O	-1.002547	2.690948	0.767160
O	5.624849	1.309060	1.026307
O	3.164192	-1.036090	-2.135904
N	-3.814672	0.927121	0.782404
N	-0.443631	1.115368	-0.777040
N	-4.303241	0.235036	1.794815
N	-1.876324	-3.228870	1.076530
N	-0.501361	-1.877516	0.015726
N	-0.768985	-3.817316	0.705954
N	1.160625	2.081560	0.600931
N	0.060243	-3.035157	0.072287
N	3.387949	1.699191	0.810828
N	2.138681	0.497900	-0.791777
C	-2.813535	0.263084	0.165188
C	-2.648806	-0.937461	0.835740
C	-3.619258	-0.888123	1.844000
C	-1.693319	-2.000698	0.628335
C	-4.372519	2.238806	0.509848
C	-0.168904	2.009158	0.222678
C	2.270983	1.386956	0.176391
C	-0.494513	-5.209307	0.955797
C	4.474997	1.045494	0.429441
C	3.238520	-0.147141	-1.166519
C	4.471391	0.087478	-0.576860
C	5.643869	2.283764	2.056256
C	1.907043	-1.267188	-2.762130
H	-3.826813	-1.629144	2.599055
H	0.294114	0.463824	-1.065260
H	-4.883161	2.253985	-0.448754
H	-3.590668	2.990972	0.515106
H	-5.083158	2.434520	1.305188
H	0.495068	-5.429355	0.569134
H	-1.232787	-5.829390	0.452974
H	-0.525542	-5.406998	2.024311
H	5.364993	-0.435187	-0.881033
H	4.998018	2.005654	2.889642
H	5.337196	3.264737	1.692118
H	6.674889	2.330066	2.396798
H	1.165466	-1.643853	-2.058992
H	2.095951	-2.018636	-3.523757
H	1.522215	-0.364516	-3.238741
H	1.336473	2.739391	1.345325

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	1.761245
S1	N8	1.662771
S1	O3	1.441970
S1	O2	1.440020
O4	C22	1.206756
O5	C28	1.418169
O5	C25	1.322072
O6	C29	1.423372
O6	C26	1.317369
N7	C21	1.451206
N7	C17	1.350621
N7	N9	1.320097
N8	C22	1.368858
N8	H31	1.025596
N9	C19	1.315955
N10	C20	1.320142
N10	N12	1.307591
N11	C20	1.345819
N11	N14	1.287917
N12	C24	1.440623
N12	N14	1.304195
N13	C22	1.384184
N13	C23	1.376809
N13	H45	1.008854
N15	C25	1.324556
N15	C23	1.321974
N16	C26	1.328968
N16	C23	1.321088
C17	C18	1.384949
C18	C20	1.444453
C18	C19	1.400286
C19	H30	1.078100
C21	H32	1.086234
C21	H33	1.084930
C21	H34	1.084379
C24	H36	1.087374
C24	H37	1.087091
C24	H35	1.084988
C25	C27	1.389406
C26	C27	1.386620
C27	H38	1.078992
C28	H39	1.090413
C28	H40	1.090391
C28	H41	1.086791
C29	H44	1.090902
C29	H42	1.089135
C29	H43	1.086479

Total SCF energy

	Value	Units
Total Energy	-1826.96540884	Eh
Nuclear Repulsion	3195.07215196	Eh
Electronic Energy	-5022.03756080	Eh
One Electron Energy	-8854.88834405	Eh
Two Electron Energy	3832.85078325	Eh
Potential Energy	-3647.58657340	Eh
Kinetic Energy	1820.62116456	Eh
Virial Ratio	2.00348466
Dispersion correction	-0.025213788	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.44125	-7.85430	1.58695
y	-4.23585	2.82036	-1.41549
z	4.47200	-3.43955	1.03246
μ [Debye]			6.00855

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.96540884	Eh
Final Single Point Energy	-1826.99062263
Nuclear Repulsion	3195.07215196	Eh
Dispersion correction	-0.025213788	Eh

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