pyrazosulfuron_CONF11_water

Title:	pyrazosulfuron_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426470
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_CONF11_water
S	2.021027	-0.930597	-1.593400
O	2.582912	-2.163513	-2.090983
O	2.115195	0.265694	-2.397378
O	1.354057	2.260854	1.806550
O	0.621717	1.572776	-0.194449
O	0.717400	-2.886521	0.126353
O	-2.624475	1.922857	-2.153537
O	-5.005804	0.414355	1.529780
N	3.676476	-1.332770	0.582183
N	0.405627	-1.134970	-1.284560
N	4.009349	-0.840213	1.767256
N	-1.273852	-1.826145	0.169861
N	-1.948669	0.036361	-1.045814
N	-3.144343	-0.722393	0.843053
C	2.700157	-0.608009	0.006638
C	2.386229	0.423631	0.882986
C	3.244418	0.211604	1.966607
C	4.349875	-2.536423	0.125385
C	1.363992	1.463031	0.750875
C	-0.003165	-2.010927	-0.306661
C	0.348686	3.288990	1.869568
C	-2.156237	-0.780682	-0.029815
C	-0.977012	2.749293	2.353257
C	-2.791791	1.057012	-1.169876
C	-3.990781	0.287220	0.692209
C	-3.860243	1.241673	-0.308822
C	-1.533425	1.753785	-3.056911
C	-5.166038	-0.539888	2.577015
H	3.329687	0.783421	2.876074
H	-0.234364	-0.360107	-1.514760
H	5.061587	-2.805082	0.897473
H	4.885852	-2.358792	-0.801474
H	3.640864	-3.348077	-0.002555
H	0.251656	3.779419	0.900826
H	0.747687	4.015487	2.574251
H	-0.881636	2.276338	3.330558
H	-1.680629	3.576257	2.450440
H	-1.409967	2.029918	1.657452
H	-4.549384	2.066569	-0.413778
H	-1.583334	0.797869	-3.577706
H	-1.627828	2.556647	-3.782509
H	-0.574472	1.849952	-2.549257
H	-6.050202	-0.226221	3.124653
H	-5.325020	-1.544368	2.186421
H	-4.310956	-0.545949	3.252154
H	-1.528132	-2.460269	0.916075

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	1.767881
S1	N10	1.657307
S1	O3	1.444424
S1	O2	1.443394
O4	C21	1.439377
O4	C19	1.323280
O5	C19	1.206919
O6	C20	1.213829
O7	C27	1.426555
O7	C24	1.321087
O8	C28	1.425818
O8	C25	1.322104
N9	C18	1.452898
N9	C15	1.345262
N9	N11	1.325826
N10	C20	1.375027
N10	H30	1.031016
N11	C17	1.315743
N12	C22	1.382558
N12	C20	1.369622
N12	H46	1.011735
N13	C24	1.329652
N13	C22	1.320189
N14	C25	1.326096
N14	C22	1.319716
C15	C16	1.389539
C16	C19	1.463822
C16	C17	1.398456
C17	H29	1.077671
C18	H32	1.085307
C18	H33	1.085287
C18	H31	1.083896
C21	C23	1.510862
C21	H34	1.090136
C21	H35	1.087924
C23	H38	1.090456
C23	H37	1.090133
C23	H36	1.089908
C24	C26	1.384595
C25	C26	1.389275
C26	H39	1.079993
C27	H40	1.089722
C27	H42	1.089289
C27	H41	1.086274
C28	H45	1.089502
C28	H44	1.089412
C28	H43	1.086297

Solvation input


CPCM Dielectric	-0.04224053Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1797.79925136	Eh
Nuclear Repulsion	3162.75879567	Eh
Electronic Energy	-4960.55804704	Eh
One Electron Energy	-8754.66850485	Eh
Two Electron Energy	3794.11045781	Eh
Potential Energy	-3589.16676068	Eh
Kinetic Energy	1791.36750931	Eh
Virial Ratio	2.00359041
Dispersion correction	-0.028275990	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.16343	8.93248	-2.23095
y	9.75972	-8.45070	1.30902
z	10.92405	-8.85581	2.06824
μ [Debye]			8.41803

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.79925136	Eh
Final Single Point Energy	-1797.82752735
CPCM Dielectric	-0.04224053	Eh
Nuclear Repulsion	3162.75879567	Eh
Dispersion correction	-0.028275990	Eh

Report data

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