metazosulfuron_CONF28_gas

Title:	metazosulfuron_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429994
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_CONF28_gas
Cl	-3.928316	1.738083	-2.183401
S	-1.339629	-1.440618	1.543874
O	-2.048650	2.767669	0.116110
O	0.643286	2.367416	0.472898
O	-1.863363	-2.729382	1.915637
O	-1.156051	-0.396107	2.522703
O	-0.549563	-2.906471	-0.898815
O	3.764494	0.624376	2.038643
O	5.741904	-0.650806	-1.963239
N	-3.357804	-1.467613	-0.354505
N	-4.002097	-0.702778	-1.218912
N	0.153192	-1.618929	0.839416
N	-0.193793	1.333408	0.137097
N	1.566452	-2.130996	-0.932084
N	2.643089	-0.737287	0.587832
N	3.649911	-1.394978	-1.443322
C	-2.352292	-0.800274	0.244850
C	-2.344556	0.484222	-0.269727
C	-1.186328	3.897812	0.223694
C	-1.436498	1.584516	0.022794
C	0.002785	3.478122	1.061449
C	-3.410024	0.467057	-1.177980
C	-1.977740	5.031381	0.830873
C	-3.797409	-2.842861	-0.199499
C	0.318049	-2.266031	-0.356002
C	2.661849	-1.380465	-0.566401
C	3.724334	-0.027828	0.893215
C	4.720052	-0.682225	-1.125643
C	4.826356	0.041708	0.055479
C	2.651016	0.537168	2.916821
C	5.653652	-1.397348	-3.165903
H	-0.842557	4.171731	-0.780650
H	-0.327883	3.240970	2.081840
H	0.750318	4.270299	1.114869
H	-2.302948	4.791433	1.843498
H	-2.861076	5.251657	0.233129
H	-1.368871	5.934521	0.871283
H	-2.965748	-3.522741	-0.348392
H	-4.552106	-3.005948	-0.960957
H	-4.228916	-3.003607	0.784405
H	0.889294	-0.964594	1.127661
H	1.656792	-2.596313	-1.822714
H	5.705324	0.615571	0.304912
H	2.463933	-0.490124	3.232688
H	1.746667	0.943317	2.464934
H	2.918031	1.132560	3.785816
H	5.527933	-2.463108	-2.972775
H	6.595099	-1.232051	-3.683005
H	4.829293	-1.058579	-3.793833

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	1.701471
S2	O5	1.439937
S2	O6	1.443194
S2	C17	1.767198
S2	N12	1.660292
O3	C19	1.425622
O3	C20	1.335398
O4	C21	1.410781
O4	N13	1.372092
O7	C25	1.207294
O8	C30	1.420787
O8	C27	1.318707
O9	C28	1.321641
O9	C31	1.418279
N10	C24	1.452097
N10	N11	1.321849
N10	C17	1.347450
N11	C22	1.311770
N12	H41	1.026200
N12	C25	1.369286
N13	C20	1.272964
N14	C26	1.377286
N14	C25	1.381526
N14	H42	1.008912
N15	C26	1.321470
N15	C27	1.328790
N16	C28	1.324439
N16	C26	1.321161
C17	C18	1.383756
C18	C20	1.456291
C18	C22	1.400157
C19	C21	1.513923
C19	C23	1.509960
C19	H32	1.096320
C21	H34	1.090506
C21	H33	1.098535
C23	H37	1.089962
C23	H36	1.089083
C23	H35	1.090296
C24	H40	1.086326
C24	H39	1.084428
C24	H38	1.084466
C27	C29	1.386034
C28	C29	1.389399
C29	H43	1.078944
C30	H46	1.086711
C30	H45	1.089498
C30	H44	1.090917
C31	H47	1.090389
C31	H48	1.086757
C31	H49	1.090242

Total SCF energy

	Value	Units
Total Energy	-2350.78005699	Eh
Nuclear Repulsion	3832.06565677	Eh
Electronic Energy	-6182.84571376	Eh
One Electron Energy	-10851.48716399	Eh
Two Electron Energy	4668.64145023	Eh
Potential Energy	-4694.25021286	Eh
Kinetic Energy	2343.47015587	Eh
Virial Ratio	2.00311926
Dispersion correction	-0.030141161	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.93423	-16.49202	1.44221
y	9.18621	-7.77551	1.41070
z	6.13296	-6.39686	-0.26390
μ [Debye]			5.17160

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2350.78005699	Eh
Final Single Point Energy	-2350.81019815
Nuclear Repulsion	3832.06565677	Eh
Dispersion correction	-0.030141161	Eh

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