pyrazosulfuron_CONF23_water

Title:	pyrazosulfuron_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426453
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_CONF23_water
S	1.820041	-0.889210	1.561714
O	1.834227	0.347175	2.310960
O	2.334007	-2.095200	2.169428
O	1.903628	2.511785	-1.635749
O	0.569647	1.547110	-0.114851
O	0.666646	-2.896982	-0.214611
O	-2.912773	1.835155	1.829994
O	-5.400162	-0.175423	-1.532919
N	3.647868	-1.409294	-0.443036
N	0.241517	-1.115044	1.125206
N	4.161818	-0.908809	-1.557419
N	-1.379182	-1.948034	-0.314624
N	-2.135362	-0.052962	0.797932
N	-3.389903	-1.075807	-0.919354
C	2.662002	-0.627182	0.034991
C	2.538318	0.451530	-0.829899
C	3.511445	0.209133	-1.804081
C	4.182153	-2.666008	0.057264
C	1.564059	1.545903	-0.797935
C	-0.104190	-2.043788	0.176484
C	1.021889	3.644765	-1.762602
C	-2.339410	-0.972562	-0.127507
C	1.182338	4.629630	-0.629082
C	-3.070266	0.883430	0.926298
C	-4.318973	-0.141197	-0.772407
C	-4.215619	0.893659	0.149460
C	-1.732884	1.843059	2.633400
C	-5.538312	-1.216737	-2.497978
H	3.748884	0.797115	-2.675475
H	-0.426191	-0.346987	1.294824
H	4.883203	-3.023132	-0.688444
H	3.391091	-3.397621	0.180700
H	4.707755	-2.520944	0.995995
H	-0.010278	3.303539	-1.852774
H	1.307477	4.100351	-2.708540
H	2.217751	4.955140	-0.528372
H	0.577817	5.510865	-0.845068
H	0.848357	4.224440	0.324561
H	-4.976633	1.652770	0.253049
H	-1.849611	2.679687	3.316136
H	-1.632157	0.925824	3.213358
H	-0.840508	2.000617	2.028884
H	-6.480683	-1.023161	-3.002427
H	-4.731003	-1.199342	-3.229127
H	-5.579425	-2.198661	-2.027889
H	-1.601833	-2.639230	-1.019169

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	1.763077
S1	N10	1.653263
S1	O2	1.445759
S1	O3	1.444953
O4	C21	1.441249
O4	C19	1.322939
O5	C19	1.206425
O6	C20	1.214530
O7	C27	1.427467
O7	C24	1.321836
O8	C28	1.426450
O8	C25	1.322316
N9	C18	1.454335
N9	C15	1.346158
N9	N11	1.325322
N10	C20	1.371916
N10	H30	1.031754
N11	C17	1.316671
N12	C22	1.381520
N12	C20	1.369657
N12	H46	1.011785
N13	C24	1.329418
N13	C22	1.320506
N14	C25	1.325994
N14	C22	1.319552
C15	C16	1.388147
C16	C19	1.465556
C16	C17	1.398128
C17	H29	1.077696
C18	H33	1.085595
C18	H32	1.084561
C18	H31	1.084015
C21	C23	1.510156
C21	H34	1.090841
C21	H35	1.088080
C23	H37	1.090262
C23	H36	1.090036
C23	H38	1.088649
C24	C26	1.383985
C25	C26	1.389765
C26	H39	1.079872
C27	H41	1.089870
C27	H42	1.089311
C27	H40	1.086140
C28	H45	1.089426
C28	H44	1.089325
C28	H43	1.086280

Solvation input


CPCM Dielectric	-0.04106259Eh
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	-1797.79982389	Eh
Nuclear Repulsion	3106.89668836	Eh
Electronic Energy	-4904.69651225	Eh
One Electron Energy	-8643.18106723	Eh
Two Electron Energy	3738.48455498	Eh
Potential Energy	-3589.15827643	Eh
Kinetic Energy	1791.35845254	Eh
Virial Ratio	2.00359580
Dispersion correction	-0.026148729	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.94054	4.01848	-1.92206
y	13.41846	-12.08029	1.33817
z	-6.82401	4.90243	-1.92158
μ [Debye]			7.70021

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.79982389	Eh
Final Single Point Energy	-1797.82597262
CPCM Dielectric	-0.04106259	Eh
Nuclear Repulsion	3106.89668836	Eh
Dispersion correction	-0.026148729	Eh

Report data

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