pyrazosulfuron_CONF6_water

Title:	pyrazosulfuron_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426425
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_CONF6_water
S	1.708706	-0.842566	1.547932
O	1.709923	0.378689	2.320578
O	2.099515	-2.081696	2.179751
O	2.248684	2.553643	-1.623306
O	0.785132	1.696851	-0.158002
O	0.634722	-2.787845	-0.343273
O	-3.080869	1.850381	1.684042
O	-5.694324	-0.520581	-1.329278
N	3.704865	-1.429264	-0.266799
N	0.174983	-0.983741	0.953183
N	4.347167	-0.949720	-1.322326
N	-1.426375	-1.875856	-0.471667
N	-2.230469	0.006933	0.629287
N	-3.556241	-1.207688	-0.899497
C	2.712322	-0.605577	0.117832
C	2.723895	0.480825	-0.746555
C	3.774734	0.196793	-1.623798
C	4.127776	-2.712069	0.269968
C	1.812332	1.626305	-0.787913
C	-0.151668	-1.939116	0.026401
C	1.448857	3.737405	-1.808783
C	-2.445164	-0.976758	-0.226080
C	1.639171	4.737173	-0.693002
C	-3.238373	0.849742	0.835249
C	-4.550670	-0.356835	-0.686308
C	-4.455584	0.717182	0.190284
C	-1.829085	2.003399	2.351574
C	-5.827523	-1.606417	-2.244148
H	4.123966	0.776247	-2.462713
H	-0.496400	-0.217429	1.110045
H	4.529078	-2.603792	1.272706
H	4.909632	-3.079548	-0.384745
H	3.304020	-3.417958	0.271444
H	0.399975	3.463029	-1.926284
H	1.795075	4.148405	-2.754707
H	1.260397	4.373037	0.260830
H	2.689017	5.004355	-0.573366
H	1.091889	5.646770	-0.941784
H	-5.274152	1.401787	0.356352
H	-1.944547	2.870647	2.995438
H	-1.593255	1.136424	2.968988
H	-1.019900	2.190260	1.646748
H	-6.833954	-1.527939	-2.645404
H	-5.110217	-1.535703	-3.061027
H	-5.714784	-2.569020	-1.746656
H	-1.644142	-2.598123	-1.145747

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	1.763121
S1	N10	1.651049
S1	O2	1.445146
S1	O3	1.444773
O4	C21	1.440631
O4	C19	1.322210
O5	C19	1.207023
O6	C20	1.214664
O7	C27	1.426877
O7	C24	1.321566
O8	C28	1.426103
O8	C25	1.322183
N9	C18	1.453465
N9	C15	1.345936
N9	N11	1.325387
N10	C20	1.370535
N10	H30	1.030822
N11	C17	1.316456
N12	C22	1.380805
N12	C20	1.370019
N12	H46	1.011670
N13	C24	1.329894
N13	C22	1.321134
N14	C25	1.326005
N14	C22	1.319588
C15	C16	1.388369
C16	C19	1.464507
C16	C17	1.398031
C17	H29	1.077733
C18	H31	1.085473
C18	H33	1.084830
C18	H32	1.083969
C21	C23	1.510206
C21	H34	1.090524
C21	H35	1.087915
C23	H38	1.090310
C23	H37	1.089897
C23	H36	1.088972
C24	C26	1.383891
C25	C26	1.389593
C26	H39	1.079961
C27	H41	1.090166
C27	H42	1.089255
C27	H40	1.086283
C28	H44	1.089413
C28	H45	1.089409
C28	H43	1.086310

Solvation input


CPCM Dielectric	-0.04193971Eh
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	-1797.80132486	Eh
Nuclear Repulsion	3079.21603922	Eh
Electronic Energy	-4877.01736408	Eh
One Electron Energy	-8587.88441952	Eh
Two Electron Energy	3710.86705544	Eh
Potential Energy	-3589.15959177	Eh
Kinetic Energy	1791.35826690	Eh
Virial Ratio	2.00359674
Dispersion correction	-0.025466813	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.90108	3.12077	-1.78031
y	13.13939	-11.89750	1.24189
z	-6.63452	4.73589	-1.89863
μ [Debye]			7.33016

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.80132486	Eh
Final Single Point Energy	-1797.82679168
CPCM Dielectric	-0.04193971	Eh
Nuclear Repulsion	3079.21603922	Eh
Dispersion correction	-0.025466813	Eh

Report data

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