pyrazosulfuron_CONF87_water

Title:	pyrazosulfuron_CONF87_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426397
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_CONF87_water
S	1.881790	-1.840317	0.950409
O	1.829603	-1.396525	2.324024
O	2.479431	-3.117460	0.641729
O	0.983626	2.624436	-0.207256
O	0.440095	1.008799	1.237390
O	0.850952	-2.316886	-1.739869
O	-2.888344	0.190292	2.638963
O	-4.598115	1.647037	-1.420140
N	3.758502	-0.803678	-0.793306
N	0.316155	-1.802190	0.406533
N	4.115305	0.299628	-1.436257
N	-1.138161	-1.325815	-1.347683
N	-2.033331	-0.620755	0.676626
N	-2.868928	0.151182	-1.391249
C	2.662718	-0.600252	-0.040420
C	2.288288	0.726596	-0.214049
C	3.240604	1.226160	-1.108122
C	4.534930	-2.011572	-1.015373
C	1.148682	1.443000	0.361226
C	0.058720	-1.855069	-0.945089
C	-0.147391	3.409873	0.213777
C	-2.051470	-0.562721	-0.641610
C	-0.097425	4.719732	-0.527480
C	-2.883768	0.174840	1.318046
C	-3.738451	0.910369	-0.737987
C	-3.787586	0.982477	0.648688
C	-1.968584	-0.635995	3.350663
C	-4.569591	1.607158	-2.845197
H	3.324007	2.222356	-1.510930
H	-0.388876	-1.336216	0.997147
H	3.932618	-2.771011	-1.504167
H	4.937000	-2.395352	-0.083263
H	5.356891	-1.737674	-1.666707
H	-0.106499	3.568544	1.292270
H	-1.066533	2.862140	-0.012140
H	-0.955173	5.324384	-0.234887
H	0.804200	5.282671	-0.285675
H	-0.142314	4.576936	-1.607007
H	-4.489243	1.617550	1.169010
H	-0.935539	-0.353169	3.149770
H	-2.178613	-0.468012	4.403077
H	-2.114135	-1.691782	3.123843
H	-3.614752	1.953551	-3.239099
H	-4.776258	0.607259	-3.225164
H	-5.355969	2.281888	-3.171427
H	-1.270919	-1.329469	-2.350872

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	1.768997
S1	N10	1.657850
S1	O2	1.444470
S1	O3	1.443452
O4	C21	1.439923
O4	C19	1.321441
O5	C19	1.207597
O6	C20	1.213500
O7	C27	1.426613
O7	C24	1.321015
O8	C28	1.425900
O8	C25	1.321754
N9	C18	1.452984
N9	C15	1.344977
N9	N11	1.325888
N10	C20	1.376935
N10	H30	1.031031
N11	C17	1.315764
N12	C22	1.383830
N12	C20	1.369203
N12	H46	1.011942
N13	C24	1.329524
N13	C22	1.319637
N14	C25	1.326343
N14	C22	1.319035
C15	C16	1.389558
C16	C19	1.463857
C16	C17	1.398512
C17	H29	1.077783
C18	H31	1.085563
C18	H32	1.085254
C18	H33	1.083917
C21	C23	1.505885
C21	H35	1.093559
C21	H34	1.090869
C23	H37	1.090091
C23	H38	1.089855
C23	H36	1.089471
C24	C26	1.384632
C25	C26	1.389418
C26	H39	1.079989
C27	H40	1.089739
C27	H42	1.089641
C27	H41	1.086235
C28	H44	1.089442
C28	H43	1.089433
C28	H45	1.086313

Solvation input


CPCM Dielectric	-0.04402509Eh
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	-1797.79866764	Eh
Nuclear Repulsion	3167.19733222	Eh
Electronic Energy	-4964.99599986	Eh
One Electron Energy	-8763.36467043	Eh
Two Electron Energy	3798.36867057	Eh
Potential Energy	-3589.16548617	Eh
Kinetic Energy	1791.36681853	Eh
Virial Ratio	2.00359047
Dispersion correction	-0.028023404	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.66438	6.54885	-2.11553
y	17.31788	-14.91520	2.40268
z	-4.48548	3.31089	-1.17459
μ [Debye]			8.66750

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.79866764	Eh
Final Single Point Energy	-1797.82669105
CPCM Dielectric	-0.04402509	Eh
Nuclear Repulsion	3167.19733222	Eh
Dispersion correction	-0.028023404	Eh

Report data

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