metazosulfuron_CONF31_gas

Title:	metazosulfuron_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429990
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18ClN7O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
metazosulfuron_CONF31_gas
Cl	-4.016251	1.587665	-2.454738
S	-1.293206	-1.080825	1.550055
O	-2.252692	2.906040	-0.130138
O	0.471968	2.723564	0.104358
O	-1.811886	-2.298603	2.116080
O	-1.071794	0.089047	2.365290
O	-0.504137	-2.997068	-0.591886
O	6.034270	-1.509557	-1.565475
O	3.864996	0.866002	1.780842
N	-3.321150	-1.394890	-0.315845
N	-3.995548	-0.749264	-1.251860
N	0.178942	-1.360524	0.835184
N	-0.293158	1.615418	-0.165682
N	1.639598	-2.313952	-0.699986
N	3.831862	-1.913834	-1.131807
N	2.727983	-0.690973	0.558575
C	-2.345613	-0.626358	0.209261
C	-2.392736	0.597708	-0.431589
C	-1.481761	4.103464	-0.055572
C	-1.554328	1.771639	-0.226378
C	-0.224505	3.782572	0.723703
C	-3.453541	0.442732	-1.330322
C	-2.333192	5.166663	0.596243
C	-3.727143	-2.751533	0.005568
C	0.363673	-2.272908	-0.168906
C	2.777401	-1.598179	-0.400749
C	4.944029	-1.244647	-0.867251
C	3.853934	-0.034964	0.819478
C	5.026983	-0.270644	0.120182
C	5.963775	-2.497724	-2.580335
C	2.670306	1.101835	2.515023
H	-1.209428	4.407571	-1.072928
H	-0.484861	3.523518	1.758888
H	0.459335	4.631838	0.739654
H	-2.592234	4.894537	1.619819
H	-3.256921	5.320324	0.040338
H	-1.796127	6.114984	0.619253
H	-4.455589	-3.034731	-0.745997
H	-4.182713	-2.793981	0.991084
H	-2.875296	-3.420426	-0.031950
H	0.930353	-0.686259	1.017609
H	1.748831	-2.983448	-1.446835
H	5.940795	0.263133	0.330399
H	5.240228	-2.233697	-3.352177
H	5.699879	-3.475595	-2.176636
H	6.958279	-2.541595	-3.016126
H	2.932804	1.840391	3.267641
H	2.314031	0.198813	3.012488
H	1.880000	1.499024	1.879299

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.700537
S2	O5	1.439582
S2	O6	1.442994
S2	C17	1.764038
S2	N12	1.660269
O3	C19	1.426085
O3	C20	1.335605
O4	C21	1.410731
O4	N13	1.373436
O7	C25	1.206820
O8	C30	1.418233
O8	C27	1.321484
O9	C31	1.421943
O9	C28	1.317605
N10	C24	1.452108
N10	N11	1.322032
N10	C17	1.348351
N11	C22	1.311786
N12	C25	1.369221
N12	H41	1.025929
N13	C20	1.272257
N14	C26	1.377124
N14	C25	1.382648
N14	H42	1.008930
N15	C27	1.324657
N15	C26	1.321352
N16	C28	1.328978
N16	C26	1.321275
C17	C18	1.382479
C18	C20	1.457104
C18	C22	1.398945
C19	C21	1.513583
C19	C23	1.510030
C19	H32	1.096202
C21	H34	1.090479
C21	H33	1.098409
C23	H37	1.090083
C23	H36	1.088998
C23	H35	1.090350
C24	H39	1.086549
C24	H38	1.084290
C24	H40	1.083729
C27	C29	1.389456
C28	C29	1.385859
C29	H43	1.078963
C30	H46	1.086681
C30	H44	1.090399
C30	H45	1.090342
C31	H47	1.086648
C31	H49	1.089260
C31	H48	1.090803

Total SCF energy

	Value	Units
Total Energy	-2350.78070974	Eh
Nuclear Repulsion	3796.54831417	Eh
Electronic Energy	-6147.32902391	Eh
One Electron Energy	-10780.36774832	Eh
Two Electron Energy	4633.03872441	Eh
Potential Energy	-4694.25152759	Eh
Kinetic Energy	2343.47081785	Eh
Virial Ratio	2.00311926
Dispersion correction	-0.029492611	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.50344	-16.12670	1.37674
y	8.59047	-7.41225	1.17822
z	6.91127	-7.14169	-0.23042
μ [Debye]			4.64302

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2350.78070974	Eh
Final Single Point Energy	-2350.81020236
Nuclear Repulsion	3796.54831417	Eh
Dispersion correction	-0.029492611	Eh

Report data

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