pyrazosulfuron_CONF85_water

Title:	pyrazosulfuron_CONF85_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426398
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_CONF85_water
S	1.881645	-1.746598	1.064607
O	1.848427	-1.174680	2.391045
O	2.483027	-3.044969	0.869900
O	1.054723	2.665343	-0.358268
O	0.433369	1.106778	1.117123
O	0.820001	-2.475137	-1.555700
O	-2.854164	0.417982	2.631371
O	-4.657731	1.455535	-1.515887
N	3.713138	-0.878022	-0.811324
N	0.309041	-1.773013	0.544340
N	4.066410	0.167625	-1.546274
N	-1.182330	-1.487196	-1.219490
N	-2.039646	-0.585622	0.742105
N	-2.924062	-0.029389	-1.374122
C	2.641870	-0.600699	-0.046806
C	2.281936	0.716221	-0.308839
C	3.217881	1.132130	-1.261455
C	4.467023	-2.111639	-0.963510
C	1.168093	1.492832	0.239726
C	0.031849	-1.955012	-0.792730
C	-0.040759	3.510835	0.043292
C	-2.086448	-0.661016	-0.574606
C	0.052992	4.790699	-0.744565
C	-2.878483	0.269714	1.318518
C	-3.780937	0.792171	-0.781985
C	-3.798884	1.005112	0.591070
C	-1.912645	-0.327329	3.401531
C	-4.656700	1.276149	-2.930934
H	3.303517	2.092806	-1.742347
H	-0.389777	-1.252635	1.096006
H	5.266638	-1.901864	-1.664645
H	3.837592	-2.898691	-1.366899
H	4.899507	-2.425420	-0.018945
H	0.020412	3.706360	1.114878
H	-0.984004	2.994625	-0.152790
H	0.977896	5.326816	-0.532451
H	-0.010911	4.612426	-1.817766
H	-0.777700	5.437762	-0.464375
H	-4.488970	1.690648	1.060112
H	-2.050693	-1.401496	3.280770
H	-0.886671	-0.056101	3.154334
H	-2.105237	-0.060296	4.436779
H	-3.710599	1.583724	-3.374921
H	-4.867477	0.243635	-3.207127
H	-5.451335	1.914972	-3.305778
H	-1.328921	-1.583240	-2.216602

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	1.768125
S1	N10	1.656641
S1	O2	1.444864
S1	O3	1.444070
O4	C21	1.440898
O4	C19	1.321072
O5	C19	1.207759
O6	C20	1.214017
O7	C27	1.426567
O7	C24	1.321423
O8	C28	1.426372
O8	C25	1.321905
N9	C18	1.453724
N9	C15	1.344995
N9	N11	1.326020
N10	C20	1.377576
N10	H30	1.031249
N11	C17	1.315824
N12	C22	1.384152
N12	C20	1.369382
N12	H46	1.012396
N13	C24	1.329473
N13	C22	1.319698
N14	C25	1.326583
N14	C22	1.319006
C15	C16	1.390141
C16	C19	1.464478
C16	C17	1.398732
C17	H29	1.077724
C18	H32	1.085521
C18	H33	1.085221
C18	H31	1.083965
C21	C23	1.505842
C21	H35	1.092992
C21	H34	1.090994
C23	H36	1.089890
C23	H37	1.089782
C23	H38	1.089608
C24	C26	1.384604
C25	C26	1.389585
C26	H39	1.079898
C27	H40	1.089713
C27	H41	1.089630
C27	H42	1.086341
C28	H43	1.089419
C28	H44	1.089401
C28	H45	1.086300

Solvation input


CPCM Dielectric	-0.04354347Eh
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	-1797.79866537	Eh
Nuclear Repulsion	3159.72583694	Eh
Electronic Energy	-4957.52450231	Eh
One Electron Energy	-8748.46763052	Eh
Two Electron Energy	3790.94312821	Eh
Potential Energy	-3589.15241816	Eh
Kinetic Energy	1791.35375279	Eh
Virial Ratio	2.00359779
Dispersion correction	-0.027643192	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.31124	6.20127	-2.10998
y	17.19754	-14.87401	2.32353
z	-5.38802	4.05831	-1.32971
μ [Debye]			8.66411

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.79866537	Eh
Final Single Point Energy	-1797.82630856
CPCM Dielectric	-0.04354347	Eh
Nuclear Repulsion	3159.72583694	Eh
Dispersion correction	-0.027643192	Eh

Report data

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