pyrazosulfuron_CONF78_water

Title:	pyrazosulfuron_CONF78_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426405
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_CONF78_water
S	1.841992	-1.426712	1.314357
O	1.837271	-0.577670	2.483063
O	2.372441	-2.765507	1.418101
O	1.549336	2.791720	-0.752655
O	0.568062	1.451390	0.745592
O	0.759233	-2.611706	-1.109149
O	-2.967052	0.952450	2.474307
O	-5.153005	0.639677	-1.606303
N	3.696594	-1.103777	-0.706736
N	0.269667	-1.485003	0.798581
N	4.147634	-0.237136	-1.602992
N	-1.286046	-1.677713	-0.919881
N	-2.119894	-0.379584	0.817747
N	-3.221656	-0.535143	-1.263601
C	2.670614	-0.591846	-0.003337
C	2.448659	0.694162	-0.479165
C	3.411592	0.846954	-1.482086
C	4.310146	-2.419551	-0.653142
C	1.424030	1.661142	-0.079721
C	-0.033827	-1.971104	-0.449430
C	0.593880	3.836898	-0.494559
C	-2.247698	-0.820252	-0.420215
C	0.950561	5.009440	-1.370514
C	-3.049049	0.469011	1.247205
C	-4.147334	0.302673	-0.817129
C	-4.114163	0.860883	0.454955
C	-1.902100	0.524894	3.321234
C	-5.216704	0.094089	-2.921930
H	3.589214	1.699731	-2.116720
H	-0.417246	-0.855402	1.240297
H	3.579060	-3.191957	-0.869231
H	4.769796	-2.599955	0.313320
H	5.078672	-2.435147	-1.417327
H	0.630392	4.112363	0.560682
H	-0.410853	3.472808	-0.716383
H	0.907551	4.751413	-2.428577
H	0.235200	5.812143	-1.194387
H	1.944778	5.394091	-1.143682
H	-4.871238	1.547123	0.804602
H	-0.932082	0.841232	2.938291
H	-2.076220	1.009602	4.277587
H	-1.909436	-0.555423	3.465158
H	-6.104944	0.526068	-3.374219
H	-4.344797	0.366771	-3.515440
H	-5.316454	-0.990681	-2.903781
H	-1.465358	-2.019719	-1.854957

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	1.766333
S1	N10	1.655786
S1	O2	1.444565
S1	O3	1.443784
O4	C21	1.439412
O4	C19	1.321646
O5	C19	1.207402
O6	C20	1.214308
O7	C27	1.426258
O7	C24	1.321445
O8	C28	1.425692
O8	C25	1.322022
N9	C18	1.452783
N9	C15	1.345169
N9	N11	1.325812
N10	C20	1.373293
N10	H30	1.031193
N11	C17	1.315913
N12	C22	1.381912
N12	C20	1.369472
N12	H46	1.011676
N13	C24	1.329615
N13	C22	1.320255
N14	C25	1.325953
N14	C22	1.319538
C15	C16	1.389062
C16	C19	1.464401
C16	C17	1.398727
C17	H29	1.077747
C18	H32	1.085298
C18	H31	1.085261
C18	H33	1.083907
C21	C23	1.506444
C21	H35	1.091447
C21	H34	1.091214
C23	H36	1.089920
C23	H38	1.089898
C23	H37	1.089539
C24	C26	1.384085
C25	C26	1.389567
C26	H39	1.079973
C27	H42	1.089887
C27	H40	1.089794
C27	H41	1.086219
C28	H45	1.089498
C28	H44	1.089418
C28	H43	1.086343

Solvation input


CPCM Dielectric	-0.04279847Eh
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	-1797.80043272	Eh
Nuclear Repulsion	3109.56880475	Eh
Electronic Energy	-4907.36923747	Eh
One Electron Energy	-8648.38463806	Eh
Two Electron Energy	3741.01540059	Eh
Potential Energy	-3589.16478023	Eh
Kinetic Energy	1791.36434751	Eh
Virial Ratio	2.00359284
Dispersion correction	-0.025897285	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.62356	4.59458	-2.02898
y	16.03407	-14.14118	1.89288
z	-7.54527	5.92612	-1.61915
μ [Debye]			8.16602

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.80043272	Eh
Final Single Point Energy	-1797.82633
CPCM Dielectric	-0.04279847	Eh
Nuclear Repulsion	3109.56880475	Eh
Dispersion correction	-0.025897285	Eh

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