pyrazosulfuron_CONF96_water

Title:	pyrazosulfuron_CONF96_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426387
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_CONF96_water
S	1.784701	-0.415201	1.649051
O	1.852392	0.959420	2.091396
O	2.056877	-1.474922	2.592963
O	1.190239	1.645041	-0.661198
O	2.657738	1.986933	-2.316429
O	0.672731	-2.628352	0.103117
O	-3.052780	2.221538	1.528393
O	-5.545432	-0.354720	-1.419100
N	3.770835	-1.602075	0.161167
N	0.266564	-0.598504	1.025415
N	4.491575	-1.477818	-0.943914
N	-1.344733	-1.677183	-0.249040
N	-2.166193	0.305429	0.646222
N	-3.435277	-1.016501	-0.842233
C	2.845891	-0.626627	0.256300
C	2.988942	0.181993	-0.865006
C	4.038821	-0.413382	-1.569777
C	4.051459	-2.733066	1.031624
C	2.271508	1.363280	-1.354248
C	-0.086047	-1.698921	0.290855
C	0.390042	2.774533	-1.056524
C	-2.354166	-0.742901	-0.138085
C	-0.602572	2.410718	-2.133516
C	-3.176809	1.166275	0.741479
C	-4.429786	-0.144838	-0.743678
C	-4.362502	0.994780	0.049790
C	-1.880224	2.361339	2.326717
C	-5.651387	-1.515720	-2.242270
H	4.467060	-0.104763	-2.509536
H	-0.418468	0.164390	1.119108
H	3.164457	-3.341782	1.170406
H	4.433945	-2.403752	1.992605
H	4.812571	-3.322308	0.533159
H	1.031481	3.599609	-1.365249
H	-0.120433	3.081199	-0.145877
H	-1.256061	1.595438	-1.821466
H	-1.230412	3.277491	-2.339918
H	-0.114482	2.123974	-3.064152
H	-5.183069	1.692238	0.129833
H	-1.732919	1.504877	2.984594
H	-0.988795	2.513469	1.717048
H	-2.038955	3.250069	2.930404
H	-4.909499	-1.511634	-3.039906
H	-5.553533	-2.431997	-1.661416
H	-6.645252	-1.473728	-2.678562
H	-1.564155	-2.482423	-0.821091

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	1.763684
S1	N10	1.651442
S1	O2	1.445626
S1	O3	1.445012
O4	C21	1.439566
O4	C19	1.314857
O5	C19	1.209921
O6	C20	1.214426
O7	C27	1.425396
O7	C24	1.322194
O8	C28	1.427150
O8	C25	1.320951
N9	C18	1.454505
N9	C15	1.347617
N9	N11	1.325183
N10	C20	1.369244
N10	H30	1.029589
N11	C17	1.315186
N12	C22	1.379909
N12	C20	1.369763
N12	H46	1.011830
N13	C24	1.330967
N13	C22	1.322674
N14	C25	1.326106
N14	C22	1.318894
C15	C16	1.389841
C16	C19	1.466120
C16	C17	1.397648
C17	H29	1.077860
C18	H32	1.085462
C18	H31	1.084697
C18	H33	1.083958
C21	C23	1.509157
C21	H34	1.089727
C21	H35	1.088075
C23	H36	1.090461
C23	H37	1.089991
C23	H38	1.089283
C24	C26	1.383370
C25	C26	1.390269
C26	H39	1.079900
C27	H41	1.090635
C27	H40	1.089967
C27	H42	1.086036
C28	H43	1.089329
C28	H44	1.089280
C28	H45	1.086224

Solvation input


CPCM Dielectric	-0.04556054Eh
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	-1797.79828946	Eh
Nuclear Repulsion	3132.07509787	Eh
Electronic Energy	-4929.87338733	Eh
One Electron Energy	-8691.95828832	Eh
Two Electron Energy	3762.08490099	Eh
Potential Energy	-3589.15765754	Eh
Kinetic Energy	1791.35936808	Eh
Virial Ratio	2.00359443
Dispersion correction	-0.028338747	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.67465	9.30197	-3.37268
y	5.97466	-5.76102	0.21364
z	-6.82984	6.41165	-0.41819
μ [Debye]			8.65538

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.79828946	Eh
Final Single Point Energy	-1797.82662821
CPCM Dielectric	-0.04556054	Eh
Nuclear Repulsion	3132.07509787	Eh
Dispersion correction	-0.028338747	Eh

Report data

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