pyrazosulfuron_CONF106_water

Title:	pyrazosulfuron_CONF106_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426474
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_CONF106_water
S	1.822158	-0.891976	-1.339767
O	2.254991	-2.118017	-1.970022
O	1.876172	0.348690	-2.079348
O	2.406987	2.611601	1.632191
O	0.823021	1.655197	0.365225
O	0.589133	-2.911056	0.374663
O	-5.760701	-0.827713	0.962167
O	-2.949556	1.849704	-1.700283
N	3.659975	-1.538935	0.623210
N	0.249704	-1.037134	-0.857881
N	4.262529	-1.052762	1.698375
N	-1.477199	-2.005321	0.357602
N	-3.638655	-1.364448	0.622835
N	-2.182342	-0.054520	-0.695866
C	2.732866	-0.682268	0.153603
C	2.749879	0.432487	0.979543
C	3.733795	0.132138	1.925463
C	4.067531	-2.847491	0.139313
C	1.885349	1.615605	0.936614
C	-0.161436	-2.041095	-0.019645
C	1.657558	3.837635	1.739981
C	-2.475644	-1.093224	0.075130
C	1.776260	4.695204	0.501179
C	-4.619711	-0.498245	0.376350
C	-3.168903	0.796377	-0.936384
C	-4.446591	0.626919	-0.413780
C	-6.889605	0.021625	0.793517
C	-1.648484	2.050158	-2.252480
H	4.059767	0.723256	2.765928
H	-0.401137	-0.258710	-1.035340
H	4.726042	-3.266123	0.892100
H	4.609725	-2.764758	-0.798684
H	3.208952	-3.498218	0.017558
H	2.096162	4.342877	2.598322
H	0.615762	3.617424	1.976453
H	1.300723	4.240217	-0.367181
H	1.282252	5.649622	0.688410
H	2.818699	4.903452	0.259843
H	-5.228929	1.339407	-0.627070
H	-7.183926	0.094350	-0.254602
H	-7.698302	-0.435708	1.356102
H	-6.701446	1.020270	1.190825
H	-0.900352	2.189573	-1.473015
H	-1.358482	1.226801	-2.905531
H	-1.719033	2.959147	-2.843111
H	-1.751378	-2.764342	0.967784

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	1.761681
S1	N10	1.651029
S1	O3	1.445389
S1	O2	1.444902
O4	C21	1.440979
O4	C19	1.322097
O5	C19	1.206894
O6	C20	1.214769
O7	C27	1.422759
O7	C24	1.324231
O8	C28	1.427547
O8	C25	1.319527
N9	C18	1.453471
N9	C15	1.346826
N9	N11	1.324921
N10	C20	1.370990
N10	H30	1.030063
N11	C17	1.317238
N12	C22	1.381522
N12	C20	1.369243
N12	H46	1.011736
N13	C24	1.331741
N13	C22	1.313826
N14	C22	1.326411
N14	C25	1.324831
C15	C16	1.387496
C16	C19	1.465955
C16	C17	1.397521
C17	H29	1.077989
C18	H32	1.086581
C18	H31	1.084241
C18	H33	1.084171
C21	C23	1.511339
C21	H35	1.090757
C21	H34	1.088298
C23	H37	1.090877
C23	H38	1.090087
C23	H36	1.089586
C24	C26	1.385738
C25	C26	1.390797
C26	H39	1.079437
C27	H42	1.091123
C27	H40	1.091085
C27	H41	1.086115
C28	H44	1.090180
C28	H43	1.089359
C28	H45	1.086316

Solvation input


CPCM Dielectric	-0.04648210Eh
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	-1797.80168063	Eh
Nuclear Repulsion	3065.98160915	Eh
Electronic Energy	-4863.78328978	Eh
One Electron Energy	-8561.48229769	Eh
Two Electron Energy	3697.69900790	Eh
Potential Energy	-3589.13410627	Eh
Kinetic Energy	1791.33242564	Eh
Virial Ratio	2.00361142
Dispersion correction	-0.025325551	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.46689	5.02606	-2.44083
y	18.67610	-16.03014	2.64596
z	2.54554	-1.59055	0.95498
μ [Debye]			9.46655

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.80168063	Eh
Final Single Point Energy	-1797.82700618
CPCM Dielectric	-0.0464821	Eh
Nuclear Repulsion	3065.98160915	Eh
Dispersion correction	-0.025325551	Eh

Report data

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