propyrisulfuron_CONF55_gas

Title:	propyrisulfuron_CONF55_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427977
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H18ClN7O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
propyrisulfuron_CONF55_gas
Cl	-4.995284	-0.181448	1.126924
S	-1.989841	-1.567511	-0.261448
O	-1.635043	-1.748235	-1.650311
O	-2.946071	-2.410104	0.396296
O	-1.215673	-1.016267	2.600012
O	3.186820	-1.482083	-1.843878
O	5.495778	-0.342849	2.022933
N	-1.721925	1.152424	-0.343303
N	-0.500065	1.107185	-0.850229
N	-3.606818	1.973357	0.510024
N	-0.513251	-1.614712	0.513407
N	1.004336	-1.072452	2.188247
N	2.087819	-1.314648	0.147324
N	3.249003	-0.718636	2.112142
C	-2.498850	0.079574	-0.005982
C	0.077055	2.256911	-1.064200
C	1.452963	2.204502	-1.658582
C	-2.432851	2.281767	-0.009175
C	1.435754	2.024152	-3.179204
C	-0.557811	3.496890	-0.780621
C	-1.812664	3.515461	-0.252950
C	-3.648784	0.642134	0.524231
C	0.794974	3.183056	-3.927435
C	-0.329436	-1.225667	1.815383
C	2.156047	-1.040256	1.440260
C	3.217897	-1.240778	-0.546835
C	4.369920	-0.659877	1.409716
C	4.427060	-0.908685	0.041778
C	1.946927	-1.842675	-2.443148
C	5.458352	-0.088272	3.418693
H	1.992865	3.119784	-1.403268
H	1.999546	1.378172	-1.202304
H	0.914345	1.094574	-3.419353
H	2.466650	1.893894	-3.515723
H	-0.027282	4.416349	-0.984504
H	-2.336869	4.428741	-0.011194
H	1.299577	4.126180	-3.709076
H	0.847269	3.027030	-5.004409
H	-0.258376	3.302955	-3.670655
H	1.126667	-0.824716	3.158710
H	5.347551	-0.852395	-0.518415
H	1.183251	-1.075872	-2.306282
H	1.568784	-2.787874	-2.051693
H	2.157012	-1.955896	-3.502955
H	6.481842	0.142320	3.701515
H	5.112617	-0.957030	3.979152
H	4.814760	0.758500	3.658452
H	0.315281	-1.621193	-0.090843

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.689553
S2	C15	1.742768
S2	N11	1.668216
S2	O3	1.444813
S2	O4	1.434213
O5	C24	1.202043
O6	C29	1.423547
O6	C26	1.319665
O7	C30	1.419280
O7	C27	1.320643
N8	C18	1.375672
N8	C15	1.366896
N8	N9	1.323617
N9	C16	1.304117
N10	C22	1.331960
N10	C18	1.320183
N11	C24	1.371235
N11	H48	1.025488
N12	C24	1.393359
N12	C25	1.373666
N12	H40	1.009027
N13	C26	1.328303
N13	C25	1.323491
N14	C27	1.324126
N14	C25	1.322656
C15	C22	1.385622
C16	C17	1.499720
C16	C20	1.421626
C17	C19	1.531376
C17	H31	1.092895
C17	H32	1.090763
C18	C21	1.402162
C19	C23	1.521022
C19	H33	1.092545
C19	H34	1.092227
C20	C21	1.361410
C20	H35	1.080941
C21	H36	1.080425
C23	H37	1.091690
C23	H39	1.090806
C23	H38	1.089473
C26	C28	1.385217
C27	C28	1.391555
C28	H41	1.079022
C29	H42	1.090835
C29	H43	1.090702
C29	H44	1.086345
C30	H47	1.090283
C30	H46	1.090132
C30	H45	1.086597

Total SCF energy

	Value	Units
Total Energy	-2238.46805124	Eh
Nuclear Repulsion	3580.31347967	Eh
Electronic Energy	-5818.78153092	Eh
One Electron Energy	-10191.47312191	Eh
Two Electron Energy	4372.69159099	Eh
Potential Energy	-4469.95450623	Eh
Kinetic Energy	2231.48645499	Eh
Virial Ratio	2.00312868
Dispersion correction	-0.030071497	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.32460	-36.05437	3.27024
y	16.89478	-14.82669	2.06809
z	-18.54784	17.99205	-0.55579
μ [Debye]			9.93591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.46805124	Eh
Final Single Point Energy	-2238.49812274
Nuclear Repulsion	3580.31347967	Eh
Dispersion correction	-0.030071497	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License