metazosulfuron_CONF17_gas

Title:	metazosulfuron_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430001
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_CONF17_gas
Cl	-3.690376	1.496114	2.623673
S	-1.539228	-1.247265	-1.679354
O	-1.913777	2.749136	0.295867
O	0.746586	2.256049	-0.194193
O	-1.404298	-0.083582	-2.523563
O	-2.149899	-2.457065	-2.164866
O	-0.557398	-3.026618	0.485706
O	3.433946	0.928501	-2.344927
O	5.662999	-0.546522	1.451721
N	-3.390985	-1.466844	0.370057
N	-3.936104	-0.799355	1.372283
N	0.005276	-1.555190	-1.156945
N	-0.138697	1.235642	0.044867
N	1.547856	-2.214657	0.447325
N	2.475740	-0.633828	-0.984058
N	3.603888	-1.387629	0.945680
C	-2.407293	-0.759641	-0.219536
C	-2.307596	0.447061	0.449043
C	-0.980961	3.828132	0.337257
C	-1.362042	1.534800	0.235899
C	0.152649	3.469043	-0.603707
C	-3.300980	0.347052	1.430628
C	-0.532001	4.097468	1.761076
C	-3.889209	-2.800878	0.085660
C	0.261102	-2.318080	-0.047898
C	2.580560	-1.366371	0.110494
C	3.489471	0.177853	-1.261762
C	4.610609	-0.578111	0.652358
C	4.618617	0.251927	-0.461937
C	2.292697	0.832044	-3.185225
C	5.667291	-1.384554	2.595725
H	-1.521203	4.693772	-0.051665
H	0.943797	4.219243	-0.585581
H	-0.224871	3.386435	-1.630864
H	-1.392791	4.261118	2.407906
H	0.086935	4.994706	1.792758
H	0.051991	3.273970	2.171286
H	-3.073760	-3.516519	0.094189
H	-4.391383	-2.830924	-0.877135
H	-4.596194	-3.033251	0.874658
H	0.728240	-0.876908	-1.428080
H	1.707046	-2.754856	1.284449
H	5.445254	0.907021	-0.689189
H	1.379199	1.125430	-2.667944
H	2.167777	-0.175649	-3.583967
H	2.476192	1.518621	-4.007315
H	6.611481	-1.190494	3.097621
H	5.610008	-2.439440	2.325621
H	4.842479	-1.153372	3.270242

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	1.701567
S2	O5	1.443971
S2	N12	1.659283
S2	O6	1.439534
S2	C17	1.767026
O3	C19	1.426917
O3	C20	1.335148
O4	C21	1.411318
O4	N13	1.371899
O7	C25	1.206939
O8	C27	1.319015
O8	C30	1.420512
O9	C31	1.418119
O9	C28	1.321932
N10	C24	1.452155
N10	N11	1.321799
N10	C17	1.347370
N11	C22	1.311882
N12	H41	1.027744
N12	C25	1.370195
N13	C20	1.273798
N14	C25	1.382634
N14	C26	1.378231
N14	H42	1.008927
N15	C26	1.321231
N15	C27	1.328005
N16	C28	1.324705
N16	C26	1.321056
C17	C18	1.383137
C18	C22	1.400115
C18	C20	1.456942
C19	C23	1.517026
C19	H32	1.091996
C19	C21	1.516387
C21	H33	1.090433
C21	H34	1.097450
C23	H36	1.090469
C23	H35	1.089096
C23	H37	1.089710
C24	H40	1.084593
C24	H38	1.084976
C24	H39	1.086304
C27	C29	1.385705
C28	C29	1.389489
C29	H43	1.078944
C30	H46	1.086688
C30	H44	1.090015
C30	H45	1.090892
C31	H48	1.090423
C31	H47	1.086763
C31	H49	1.090290

Total SCF energy

	Value	Units
Total Energy	-2350.77823421	Eh
Nuclear Repulsion	3875.77499177	Eh
Electronic Energy	-6226.55322598	Eh
One Electron Energy	-10938.86027831	Eh
Two Electron Energy	4712.30705232	Eh
Potential Energy	-4694.24561300	Eh
Kinetic Energy	2343.46737879	Eh
Virial Ratio	2.00311967
Dispersion correction	-0.031543836	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.63198	-19.01480	1.61718
y	7.93389	-6.57943	1.35445
z	-1.79588	2.24610	0.45022
μ [Debye]			5.48259

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2350.77823421	Eh
Final Single Point Energy	-2350.80977805
Nuclear Repulsion	3875.77499177	Eh
Dispersion correction	-0.031543836	Eh

Report data

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