pyrazosulfuron_CONF11_gas

Title:	pyrazosulfuron_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426643
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_gas
S	1.902559	-0.908950	-1.515242
O	2.393142	-2.168090	-2.012477
O	1.937499	0.274893	-2.334629
O	1.933735	2.584363	1.649715
O	0.732611	1.706968	-0.023005
O	0.663192	-2.762934	0.425903
O	-2.864883	1.823039	-2.058027
O	-5.572199	-0.213124	1.114117
N	3.674532	-1.358011	0.555286
N	0.314956	-1.065657	-1.050527
N	4.170259	-0.835829	1.667901
N	-1.384237	-1.820631	0.345047
N	-2.102577	0.012715	-0.892099
N	-3.475504	-1.023145	0.725004
C	2.726359	-0.571642	0.015036
C	2.602431	0.536754	0.841325
C	3.541233	0.302479	1.854931
C	4.165443	-2.659165	0.137357
C	1.655592	1.648298	0.747476
C	-0.069196	-1.942740	-0.070362
C	1.060023	3.713857	1.729614
C	-2.356124	-0.895675	0.033627
C	-0.198536	3.413497	2.516362
C	-3.065372	0.893167	-1.147087
C	-4.428265	-0.142840	0.455999
C	-4.285538	0.865493	-0.489141
C	-1.610125	1.874583	-2.729220
C	-5.727963	-1.225722	2.094950
H	3.767732	0.918861	2.709478
H	-0.330503	-0.306435	-1.295161
H	4.885372	-2.962947	0.889241
H	4.650489	-2.602041	-0.832439
H	3.349018	-3.373192	0.092078
H	0.817624	4.073924	0.728555
H	1.651132	4.480162	2.229445
H	0.036241	3.045824	3.515065
H	-0.781552	4.328279	2.627891
H	-0.826616	2.680985	2.012443
H	-5.068898	1.577652	-0.697515
H	-1.416759	0.961437	-3.293814
H	-1.685518	2.708870	-3.421103
H	-0.787366	2.050567	-2.037654
H	-6.730472	-1.095355	2.493707
H	-5.633908	-2.223968	1.666771
H	-5.000476	-1.123662	2.900908
H	-1.645221	-2.476358	1.066053

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	1.770360
S1	N10	1.661626
S1	O3	1.440174
S1	O2	1.439912
O4	C21	1.430214
O4	C19	1.329517
O5	C19	1.203735
O6	C20	1.206395
O7	C27	1.423929
O7	C24	1.317069
O8	C28	1.418327
O8	C25	1.321607
N9	C18	1.452123
N9	C15	1.345094
N9	N11	1.325267
N10	C20	1.370245
N10	H30	1.026100
N11	C17	1.313925
N12	C20	1.384488
N12	C22	1.377349
N12	H46	1.008930
N13	C24	1.329357
N13	C22	1.321525
N14	C25	1.324785
N14	C22	1.321841
C15	C16	1.388039
C16	C19	1.463162
C16	C17	1.401296
C17	H29	1.077719
C18	H32	1.085835
C18	H33	1.085557
C18	H31	1.084394
C21	C23	1.514318
C21	H34	1.091112
C21	H35	1.089249
C23	H37	1.090492
C23	H36	1.089822
C23	H38	1.088574
C24	C26	1.386529
C25	C26	1.389387
C26	H39	1.079001
C27	H40	1.090868
C27	H42	1.089113
C27	H41	1.086472
C28	H45	1.090515
C28	H44	1.090265
C28	H43	1.086751

Total SCF energy

	Value	Units
Total Energy	-1797.78102789	Eh
Nuclear Repulsion	3105.29016664	Eh
Electronic Energy	-4903.07119454	Eh
One Electron Energy	-8639.03158390	Eh
Two Electron Energy	3735.96038936	Eh
Potential Energy	-3589.20687519	Eh
Kinetic Energy	1791.42584730	Eh
Virial Ratio	2.00354755
Dispersion correction	-0.026099018	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.42970	7.97095	-1.45875
y	10.58854	-9.70034	0.88820
z	10.57629	-9.33246	1.24384
μ [Debye]			5.37035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.78102789	Eh
Final Single Point Energy	-1797.80712691
Nuclear Repulsion	3105.29016664	Eh
Dispersion correction	-0.026099018	Eh

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