pyrazosulfuron_CONF35_water

Title:	pyrazosulfuron_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426441
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_CONF35_water
S	1.873092	-0.948495	-1.481513
O	2.265877	-2.252762	-1.962425
O	1.956705	0.186244	-2.371554
O	2.102407	2.604700	1.584465
O	0.956981	1.796307	-0.163422
O	0.650981	-2.696710	0.491991
O	-2.872897	1.840263	-2.062682
O	-5.621534	-0.172477	1.087543
N	3.726888	-1.398889	0.514862
N	0.301593	-0.996062	-0.968105
N	4.268975	-0.859530	1.598064
N	-1.384664	-1.725874	0.456463
N	-2.099572	0.076959	-0.825976
N	-3.498198	-0.957693	0.769916
C	2.780379	-0.598703	-0.008908
C	2.713058	0.534241	0.791449
C	3.673630	0.299836	1.780359
C	4.191646	-2.711096	0.096150
C	1.825200	1.691777	0.668250
C	-0.094027	-1.861833	0.020013
C	1.289238	3.792200	1.630984
C	-2.365789	-0.820094	0.106413
C	-0.019244	3.556298	2.347135
C	-3.076666	0.926428	-1.129910
C	-4.459974	-0.099599	0.460087
C	-4.311057	0.888994	-0.504802
C	-1.605212	1.897399	-2.715411
C	-5.807498	-1.171031	2.088856
H	3.947111	0.927297	2.612763
H	-0.333403	-0.225458	-1.219114
H	4.663227	-2.666020	-0.880490
H	3.373396	-3.423266	0.083581
H	4.926551	-3.026852	0.827597
H	1.130306	4.175389	0.622832
H	1.898314	4.514048	2.170753
H	-0.546723	4.506405	2.435536
H	-0.667618	2.865860	1.809452
H	0.142565	3.172207	3.354057
H	-5.103215	1.580414	-0.750996
H	-1.379112	0.968755	-3.239625
H	-1.686838	2.700085	-3.442713
H	-0.805819	2.133896	-2.014756
H	-6.821171	-1.032705	2.453973
H	-5.708681	-2.175723	1.679777
H	-5.109226	-1.047164	2.915692
H	-1.645385	-2.379363	1.183458

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	1.764678
S1	N10	1.653922
S1	O3	1.444575
S1	O2	1.444531
O4	C21	1.439988
O4	C19	1.322771
O5	C19	1.206818
O6	C20	1.214422
O7	C27	1.427006
O7	C24	1.321620
O8	C28	1.426296
O8	C25	1.322208
N9	C18	1.453687
N9	C15	1.345553
N9	N11	1.325931
N10	C20	1.372025
N10	H30	1.029590
N11	C17	1.315977
N12	C22	1.380427
N12	C20	1.369203
N12	H46	1.011704
N13	C24	1.329920
N13	C22	1.320956
N14	C25	1.325644
N14	C22	1.319667
C15	C16	1.388764
C16	C19	1.464022
C16	C17	1.398423
C17	H29	1.077681
C18	H31	1.085470
C18	H32	1.084840
C18	H33	1.083883
C21	C23	1.510181
C21	H34	1.090167
C21	H35	1.087837
C23	H36	1.090299
C23	H38	1.089771
C23	H37	1.089126
C24	C26	1.384154
C25	C26	1.389425
C26	H39	1.079902
C27	H40	1.090092
C27	H42	1.088980
C27	H41	1.086249
C28	H45	1.089305
C28	H44	1.089273
C28	H43	1.086268

Solvation input


CPCM Dielectric	-0.04228478Eh
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	-1797.80079052	Eh
Nuclear Repulsion	3096.13560122	Eh
Electronic Energy	-4893.93639174	Eh
One Electron Energy	-8621.54482402	Eh
Two Electron Energy	3727.60843228	Eh
Potential Energy	-3589.16028770	Eh
Kinetic Energy	1791.35949718	Eh
Virial Ratio	2.00359576
Dispersion correction	-0.025779141	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.03334	7.02612	-2.00722
y	11.03075	-9.69972	1.33103
z	10.02423	-8.10191	1.92233
μ [Debye]			7.83266

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.80079052	Eh
Final Single Point Energy	-1797.82656966
CPCM Dielectric	-0.04228478	Eh
Nuclear Repulsion	3096.13560122	Eh
Dispersion correction	-0.025779141	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License