pyrazosulfuron_CONF64_water

Title:	pyrazosulfuron_CONF64_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426420
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_CONF64_water
S	1.760499	-0.909073	-1.436679
O	2.183538	-2.186728	-1.960493
O	1.792502	0.256895	-2.289478
O	2.279766	2.783575	1.360273
O	0.790739	1.789387	0.016782
O	0.588359	-2.759036	0.491003
O	-3.063496	1.729404	-1.969073
O	-5.818670	-0.563517	0.975982
N	3.646032	-1.367555	0.531964
N	0.199636	-1.013762	-0.904171
N	4.247275	-0.799218	1.566882
N	-1.486279	-1.873757	0.442919
N	-2.246531	-0.051583	-0.786216
N	-3.647794	-1.228337	0.705398
C	2.696854	-0.564289	0.015952
C	2.695511	0.602373	0.767719
C	3.693508	0.385086	1.722026
C	4.074314	-2.698132	0.135143
C	1.815893	1.767905	0.654836
C	-0.180200	-1.936232	0.035700
C	1.497576	3.992778	1.394825
C	-2.500157	-1.003840	0.093697
C	2.262587	5.009190	2.201518
C	-3.253855	0.762595	-1.088394
C	-4.639973	-0.404121	0.398326
C	-4.506545	0.635419	-0.513671
C	-1.781333	1.873694	-2.577706
C	-5.993535	-1.622780	1.914613
H	4.014031	1.037499	2.517807
H	-0.463745	-0.263772	-1.143671
H	4.775196	-3.036459	0.889793
H	4.576230	-2.675575	-0.827743
H	3.232556	-3.380602	0.100705
H	0.526634	3.781787	1.846417
H	1.330121	4.348342	0.376921
H	3.225997	5.240419	1.747253
H	1.685524	5.932349	2.245135
H	2.429261	4.672219	3.224594
H	-5.323192	1.298513	-0.758259
H	-1.013706	2.111500	-1.842464
H	-1.498610	0.982308	-3.137884
H	-1.877767	2.706236	-3.268843
H	-5.830896	-2.597824	1.456762
H	-5.333514	-1.512720	2.774324
H	-7.025742	-1.551822	2.245655
H	-1.738100	-2.568768	1.133579

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	1.762320
S1	N10	1.652519
S1	O3	1.444912
S1	O2	1.444211
O4	C21	1.440551
O4	C19	1.320759
O5	C19	1.207690
O6	C20	1.214492
O7	C27	1.426603
O7	C24	1.321572
O8	C28	1.426059
O8	C25	1.322278
N9	C18	1.453041
N9	C15	1.346270
N9	N11	1.324974
N10	C20	1.370614
N10	H30	1.029524
N11	C17	1.316550
N12	C22	1.380819
N12	C20	1.369516
N12	H46	1.011665
N13	C24	1.330000
N13	C22	1.321123
N14	C25	1.325913
N14	C22	1.319715
C15	C16	1.387896
C16	C19	1.464560
C16	C17	1.397825
C17	H29	1.077796
C18	H32	1.086084
C18	H33	1.084208
C18	H31	1.084065
C21	C23	1.506349
C21	H34	1.091412
C21	H35	1.091144
C23	H38	1.089961
C23	H36	1.089946
C23	H37	1.089553
C24	C26	1.384093
C25	C26	1.389311
C26	H39	1.080014
C27	H41	1.090092
C27	H40	1.089212
C27	H42	1.086322
C28	H44	1.089424
C28	H43	1.089399
C28	H45	1.086313

Solvation input


CPCM Dielectric	-0.04256873Eh
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	-1797.80264835	Eh
Nuclear Repulsion	3055.15931634	Eh
Electronic Energy	-4852.96196469	Eh
One Electron Energy	-8539.75456710	Eh
Two Electron Energy	3686.79260241	Eh
Potential Energy	-3589.15631278	Eh
Kinetic Energy	1791.35366443	Eh
Virial Ratio	2.00360006
Dispersion correction	-0.024771389	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.80703	2.01762	-1.78941
y	13.82787	-12.51137	1.31650
z	9.26211	-7.50896	1.75315
μ [Debye]			7.19321

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.80264835	Eh
Final Single Point Energy	-1797.82741973
CPCM Dielectric	-0.04256873	Eh
Nuclear Repulsion	3055.15931634	Eh
Dispersion correction	-0.024771389	Eh

Report data

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