propyrisulfuron_CONF172_gas

Title:	propyrisulfuron_CONF172_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428021
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_CONF172_gas
Cl	-4.982411	-0.449414	1.286383
S	-1.976979	-1.522618	-0.354594
O	-1.636139	-1.608517	-1.755776
O	-2.850715	-2.469182	0.276493
O	-1.204678	-1.148358	2.533993
O	3.221037	-1.204856	-1.908105
O	5.550769	-0.716330	2.082868
N	-1.965557	1.210377	-0.388743
N	-0.785143	1.288739	-0.986335
N	-3.857504	1.834867	0.603463
N	-0.489564	-1.490517	0.395553
N	1.017973	-1.155766	2.130963
N	2.110991	-1.203876	0.082518
N	3.282160	-0.940256	2.112630
C	-2.609399	0.063422	-0.014725
C	-0.354106	2.491192	-1.244375
C	0.961901	2.608226	-1.949556
C	-2.760949	2.260645	0.005257
C	0.802784	2.977299	-3.428444
C	-1.092025	3.660894	-0.909057
C	-2.292683	3.552365	-0.279593
C	-3.768780	0.505333	0.601675
C	0.081708	1.913961	-4.242468
C	-0.313610	-1.261634	1.735236
C	2.179705	-1.102165	1.400474
C	3.252420	-1.122896	-0.590568
C	4.413979	-0.870908	1.428588
C	4.473120	-0.951052	0.040590
C	1.973553	-1.448808	-2.547307
C	5.513449	-0.643629	3.499568
H	1.567698	3.367730	-1.448462
H	1.498930	1.662824	-1.857231
H	1.798447	3.147132	-3.844060
H	0.275652	3.931964	-3.514067
H	-0.678852	4.630218	-1.152045
H	-2.886971	4.407426	0.008536
H	-0.933623	1.739687	-3.886879
H	0.016542	2.204712	-5.290500
H	0.606904	0.958970	-4.197965
H	1.138547	-1.033516	3.125215
H	5.403134	-0.892212	-0.503314
H	1.238312	-0.670989	-2.334748
H	1.552312	-2.412957	-2.259573
H	2.187860	-1.459430	-3.612496
H	4.928491	0.208758	3.846003
H	6.547056	-0.525981	3.813637
H	5.100266	-1.550928	3.940883
H	0.337767	-1.441181	-0.207977

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	1.689162
S2	C15	1.740974
S2	N11	1.666180
S2	O3	1.444597
S2	O4	1.434458
O5	C24	1.202018
O6	C29	1.422782
O6	C26	1.320457
O7	C30	1.419055
O7	C27	1.320707
N8	C18	1.375117
N8	C15	1.367453
N8	N9	1.325381
N9	C16	1.303177
N10	C22	1.332492
N10	C18	1.319686
N11	C24	1.370437
N11	H48	1.025260
N12	C24	1.393169
N12	C25	1.373357
N12	H40	1.008970
N13	C26	1.327578
N13	C25	1.323660
N14	C27	1.324287
N14	C25	1.322417
C15	C22	1.385424
C16	C17	1.497615
C16	C20	1.423083
C17	C19	1.532528
C17	H31	1.093129
C17	H32	1.091196
C18	C21	1.403194
C19	C23	1.520945
C19	H34	1.093885
C19	H33	1.092211
C20	C21	1.359994
C20	H35	1.081362
C21	H36	1.080429
C23	H39	1.090788
C23	H37	1.089822
C23	H38	1.089566
C26	C28	1.384919
C27	C28	1.391567
C28	H41	1.078990
C29	H42	1.091221
C29	H43	1.090788
C29	H44	1.086585
C30	H45	1.090301
C30	H47	1.090262
C30	H46	1.086657

Total SCF energy

	Value	Units
Total Energy	-2238.46880537	Eh
Nuclear Repulsion	3549.56303777	Eh
Electronic Energy	-5788.03184314	Eh
One Electron Energy	-10130.19335804	Eh
Two Electron Energy	4342.16151490	Eh
Potential Energy	-4469.95377577	Eh
Kinetic Energy	2231.48497040	Eh
Virial Ratio	2.00312968
Dispersion correction	-0.028819636	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.18387	-33.14179	3.04208
y	16.40050	-14.18599	2.21451
z	-20.25465	19.67266	-0.58200
μ [Debye]			9.67788

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.46880537	Eh
Final Single Point Energy	-2238.497625
Nuclear Repulsion	3549.56303777	Eh
Dispersion correction	-0.028819636	Eh

Report data

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