pyrazosulfuron_CONF84_gas

Title:	pyrazosulfuron_CONF84_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426569
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_CONF84_gas
S	1.701769	-1.483926	0.953003
O	1.606148	-0.860877	2.247965
O	2.196130	-2.829147	0.813053
O	1.991432	3.129785	0.082509
O	0.594747	1.564139	0.855493
O	0.718588	-2.149421	-1.759738
O	-3.254968	0.512619	2.331396
O	-5.683389	0.065000	-1.600339
N	3.672929	-0.871619	-0.881691
N	0.175267	-1.373372	0.309950
N	4.267552	0.130872	-1.511472
N	-1.389897	-1.431127	-1.406624
N	-2.302809	-0.461076	0.498813
N	-3.533559	-0.689748	-1.502128
C	2.656853	-0.442814	-0.110998
C	2.593189	0.935573	-0.256700
C	3.636166	1.224253	-1.146681
C	4.152603	-2.217661	-1.139738
C	1.616903	1.873293	0.300802
C	-0.093798	-1.689938	-0.995210
C	1.111873	4.165076	0.527828
C	-2.449109	-0.833340	-0.760694
C	1.712679	5.487611	0.116124
C	-3.348538	0.120894	1.077253
C	-4.568851	-0.110619	-0.912166
C	-4.543817	0.328740	0.405864
C	-2.027170	0.316606	3.025604
C	-5.719992	-0.369132	-2.950274
H	3.935318	2.184219	-1.534775
H	-0.531147	-0.846981	0.836141
H	3.347759	-2.838502	-1.520006
H	4.561769	-2.666458	-0.239449
H	4.932559	-2.119389	-1.886646
H	0.994433	4.107261	1.612405
H	0.122294	4.028734	0.085311
H	2.694455	5.639094	0.563628
H	1.812871	5.562361	-0.966357
H	1.065938	6.299627	0.447641
H	-5.393888	0.799667	0.874781
H	-2.194055	0.706698	4.025803
H	-1.767050	-0.740519	3.095891
H	-1.205031	0.857555	2.558194
H	-5.557069	-1.443813	-3.035243
H	-6.715817	-0.123940	-3.309928
H	-4.976538	0.144165	-3.560808
H	-1.568166	-1.674396	-2.369393

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	1.768671
S1	N10	1.660105
S1	O2	1.440229
S1	O3	1.439999
O4	C21	1.429602
O4	C19	1.329171
O5	C19	1.203354
O6	C20	1.206482
O7	C27	1.424020
O7	C24	1.317224
O8	C28	1.418497
O8	C25	1.321597
N9	C18	1.452069
N9	C15	1.345456
N9	N11	1.324835
N10	C20	1.369691
N10	H30	1.026151
N11	C17	1.314231
N12	C20	1.384239
N12	C22	1.377136
N12	H46	1.008902
N13	C24	1.329222
N13	C22	1.321492
N14	C25	1.324868
N14	C22	1.321505
C15	C16	1.387528
C16	C19	1.463988
C16	C17	1.401144
C17	H29	1.077796
C18	H32	1.085982
C18	H31	1.085275
C18	H33	1.084371
C21	C23	1.509823
C21	H35	1.092555
C21	H34	1.092448
C23	H38	1.089746
C23	H37	1.089675
C23	H36	1.089537
C24	C26	1.386598
C25	C26	1.389556
C26	H39	1.079016
C27	H41	1.090924
C27	H42	1.089500
C27	H40	1.086472
C28	H45	1.090390
C28	H43	1.090277
C28	H44	1.086802

Total SCF energy

	Value	Units
Total Energy	-1797.78216690	Eh
Nuclear Repulsion	3066.58660186	Eh
Electronic Energy	-4864.36876876	Eh
One Electron Energy	-8561.70105960	Eh
Two Electron Energy	3697.33229085	Eh
Potential Energy	-3589.20659216	Eh
Kinetic Energy	1791.42442526	Eh
Virial Ratio	2.00354899
Dispersion correction	-0.025054472	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.79876	3.50171	-1.29706
y	16.73224	-15.33900	1.39324
z	-3.11758	2.40484	-0.71274
μ [Debye]			5.16647

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.7821669	Eh
Final Single Point Energy	-1797.80722137
Nuclear Repulsion	3066.58660186	Eh
Dispersion correction	-0.025054472	Eh

Report data

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