pyrazosulfuron_CONF43_gas

Title:	pyrazosulfuron_CONF43_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426610
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18N6O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
pyrazosulfuron_CONF43_gas
S	1.729188	-1.121676	1.481172
O	1.694418	-0.080520	2.475570
O	2.119947	-2.464052	1.826150
O	2.407478	2.891836	-0.856012
O	0.863857	1.778270	0.324728
O	0.662808	-2.630740	-0.832576
O	-3.069800	1.574966	2.001129
O	-5.622882	-0.177137	-1.457037
N	3.712424	-1.336588	-0.429855
N	0.206512	-1.131253	0.817790
N	4.376338	-0.659754	-1.355158
N	-1.391032	-1.702206	-0.770331
N	-2.207591	-0.051037	0.648893
N	-3.502976	-0.943994	-1.110979
C	2.747527	-0.589327	0.136851
C	2.796090	0.658785	-0.467092
C	3.844731	0.541810	-1.388654
C	4.079153	-2.723811	-0.206568
C	1.910738	1.807657	-0.268417
C	-0.105169	-1.876382	-0.288105
C	1.640421	4.097170	-0.796590
C	-2.405148	-0.856247	-0.380435
C	0.540121	4.132359	-1.835940
C	-3.212933	0.752710	0.981998
C	-4.496755	-0.138728	-0.766520
C	-4.416883	0.755119	0.294345
C	-1.831598	1.594528	2.704127
C	-5.717217	-1.078714	-2.547976
H	4.214997	1.285001	-2.075700
H	-0.452614	-0.403201	1.113872
H	3.221144	-3.370058	-0.359981
H	4.467292	-2.868982	0.797202
H	4.851311	-2.949907	-0.933501
H	2.365046	4.889927	-0.978203
H	1.233932	4.235330	0.206563
H	0.053066	5.107776	-1.813128
H	0.937679	3.983624	-2.839619
H	-0.220837	3.377707	-1.645707
H	-5.233976	1.405802	0.565015
H	-1.959044	2.327974	3.495464
H	-1.604460	0.625788	3.151256
H	-1.004797	1.894052	2.061119
H	-5.591401	-2.114202	-2.230901
H	-6.715761	-0.942972	-2.954681
H	-4.978123	-0.859577	-3.319150
H	-1.604811	-2.270604	-1.575959

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	C15	1.768505
S1	N10	1.660936
S1	O2	1.440154
S1	O3	1.440026
O4	C21	1.429943
O4	C19	1.329460
O5	C19	1.203596
O6	C20	1.206355
O7	C27	1.423985
O7	C24	1.317277
O8	C28	1.418410
O8	C25	1.321534
N9	C18	1.452148
N9	C15	1.345578
N9	N11	1.324791
N10	C20	1.369440
N10	H30	1.025754
N11	C17	1.314338
N12	C20	1.384313
N12	C22	1.376988
N12	H46	1.008868
N13	C24	1.329542
N13	C22	1.321706
N14	C25	1.324652
N14	C22	1.321598
C15	C16	1.387404
C16	C19	1.463976
C16	C17	1.400931
C17	H29	1.077711
C18	H32	1.085947
C18	H31	1.085058
C18	H33	1.084333
C21	C23	1.513984
C21	H35	1.091163
C21	H34	1.089279
C23	H36	1.090496
C23	H37	1.089746
C23	H38	1.088460
C24	C26	1.386495
C25	C26	1.389524
C26	H39	1.079023
C27	H41	1.090859
C27	H42	1.089391
C27	H40	1.086462
C28	H45	1.090408
C28	H43	1.090230
C28	H44	1.086704

Total SCF energy

	Value	Units
Total Energy	-1797.78145790	Eh
Nuclear Repulsion	3082.82612763	Eh
Electronic Energy	-4880.60758554	Eh
One Electron Energy	-8594.15061548	Eh
Two Electron Energy	3713.54302995	Eh
Potential Energy	-3589.20696309	Eh
Kinetic Energy	1791.42550519	Eh
Virial Ratio	2.00354799
Dispersion correction	-0.025520716	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.31190	6.02484	-1.28707
y	12.73866	-11.64975	1.08891
z	-8.96626	7.81928	-1.14698
μ [Debye]			5.18293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.7814579	Eh
Final Single Point Energy	-1797.80697862
Nuclear Repulsion	3082.82612763	Eh
Dispersion correction	-0.025520716	Eh

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