pyrazosulfuron_CONF59_gas

Title:	pyrazosulfuron_CONF59_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426593
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_CONF59_gas
S	1.675428	-1.086992	1.489221
O	1.612557	-0.023456	2.458425
O	2.095403	-2.411273	1.867779
O	2.292759	2.897361	-0.908122
O	0.752609	1.772759	0.259318
O	0.650059	-2.670808	-0.795485
O	-3.177725	1.498744	1.957035
O	-5.694024	-0.379317	-1.461789
N	3.668951	-1.302374	-0.411167
N	0.156839	-1.146471	0.821233
N	4.325878	-0.629652	-1.344198
N	-1.426264	-1.791277	-0.752176
N	-2.280888	-0.133246	0.635686
N	-3.556319	-1.089817	-1.105001
C	2.688120	-0.562616	0.137994
C	2.717577	0.675513	-0.486909
C	3.772384	0.561205	-1.401631
C	4.057825	-2.678790	-0.161876
C	1.810137	1.811351	-0.313437
C	-0.136414	-1.923770	-0.267300
C	1.493649	4.082023	-0.860423
C	-2.460149	-0.962108	-0.377954
C	2.230738	5.164960	-1.610943
C	-3.303744	0.653297	0.954873
C	-4.568338	-0.301880	-0.773748
C	-4.508325	0.613641	0.269841
C	-1.936695	1.564976	2.652189
C	-5.767945	-1.301137	-2.537188
H	4.133123	1.299379	-2.099143
H	-0.521921	-0.430022	1.101741
H	4.834162	-2.906355	-0.883657
H	3.210655	-3.341355	-0.303805
H	4.447061	-2.798999	0.844541
H	1.324755	4.370713	0.179449
H	0.515907	3.889060	-1.308029
H	3.200668	5.374444	-1.161371
H	2.386562	4.894554	-2.654835
H	1.646764	6.084714	-1.588403
H	-5.339906	1.250482	0.528639
H	-1.120931	1.869450	1.997706
H	-2.077839	2.313538	3.426857
H	-1.683631	0.613045	3.120690
H	-5.617604	-2.327755	-2.202922
H	-6.769552	-1.195867	-2.945001
H	-5.034865	-1.077845	-3.312684
H	-1.626049	-2.380512	-1.546359

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	1.768143
S1	N10	1.660078
S1	O2	1.440284
S1	O3	1.439932
O4	C21	1.429782
O4	C19	1.328906
O5	C19	1.203288
O6	C20	1.206476
O7	C27	1.424002
O7	C24	1.317190
O8	C28	1.418344
O8	C25	1.321577
N9	C18	1.451857
N9	C15	1.345678
N9	N11	1.324634
N10	C20	1.369341
N10	H30	1.026011
N11	C17	1.314456
N12	C20	1.384331
N12	C22	1.377128
N12	H46	1.008880
N13	C24	1.329197
N13	C22	1.321595
N14	C25	1.324672
N14	C22	1.321550
C15	C16	1.387204
C16	C19	1.464127
C16	C17	1.400857
C17	H29	1.077755
C18	H33	1.085739
C18	H32	1.084819
C18	H31	1.084183
C21	C23	1.509746
C21	H35	1.092504
C21	H34	1.092337
C23	H38	1.089716
C23	H37	1.089546
C23	H36	1.089386
C24	C26	1.386311
C25	C26	1.389553
C26	H39	1.078921
C27	H42	1.090737
C27	H40	1.089277
C27	H41	1.086452
C28	H45	1.090257
C28	H43	1.090083
C28	H44	1.086559

Total SCF energy

	Value	Units
Total Energy	-1797.78223811	Eh
Nuclear Repulsion	3060.91395622	Eh
Electronic Energy	-4858.69619433	Eh
One Electron Energy	-8550.36544881	Eh
Two Electron Energy	3691.66925448	Eh
Potential Energy	-3589.21293857	Eh
Kinetic Energy	1791.43070046	Eh
Virial Ratio	2.00354551
Dispersion correction	-0.024962629	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.55883	2.34832	-1.21051
y	14.74651	-13.65627	1.09024
z	-8.48593	7.33103	-1.15490
μ [Debye]			5.07580

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.78223811	Eh
Final Single Point Energy	-1797.80720074
Nuclear Repulsion	3060.91395622	Eh
Dispersion correction	-0.024962629	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License