propyrisulfuron_CONF61_gas

Title:	propyrisulfuron_CONF61_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427970
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_CONF61_gas
Cl	-2.174797	-1.610869	1.413887
S	-0.965990	-0.416167	-1.609932
O	-0.761886	0.434408	-2.746645
O	-1.433980	-1.775473	-1.745176
O	0.789588	1.605066	-0.277912
O	1.958547	-4.504745	0.561907
O	5.276769	-2.313587	2.961149
N	-2.407565	1.700251	-0.496191
N	-2.202765	2.568017	-1.470647
N	-3.120753	0.860499	1.444274
N	0.454556	-0.596602	-0.746450
N	2.222344	0.092075	0.592289
N	2.077287	-2.226719	0.543934
N	3.753510	-1.106235	1.769080
C	-1.983353	0.398947	-0.449872
C	-2.686938	3.760733	-1.298016
C	-2.486783	4.750742	-2.409572
C	-3.093465	1.933830	0.670303
C	-1.429141	4.377583	-3.442620
C	-3.413041	4.132871	-0.130057
C	-3.625413	3.220331	0.853358
C	-2.447114	-0.062451	0.769513
C	-0.007895	4.396239	-2.897887
C	1.117297	0.449818	-0.168847
C	2.697067	-1.140449	0.975909
C	2.555013	-3.396375	0.955653
C	4.223137	-2.279731	2.165468
C	3.657757	-3.492977	1.788322
C	0.816869	-4.408127	-0.280367
C	5.860124	-1.085105	3.365423
H	-3.454863	4.886982	-2.904431
H	-2.247112	5.722770	-1.966364
H	-1.513615	5.089196	-4.267412
H	-1.649630	3.393388	-3.858055
H	-3.791074	5.142411	-0.044037
H	-4.170322	3.442722	1.759367
H	0.237674	5.367944	-2.463994
H	0.146639	3.633091	-2.137333
H	0.709093	4.204548	-3.695968
H	2.716251	0.876574	0.990318
H	4.047292	-4.441639	2.123698
H	0.009377	-3.841717	0.185355
H	0.486832	-5.429905	-0.444579
H	1.058440	-3.953732	-1.242220
H	6.232101	-0.514237	2.514246
H	6.690748	-1.354484	4.012216
H	5.154681	-0.464617	3.918655
H	0.749345	-1.547381	-0.499854

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	1.699109
S2	C15	1.745044
S2	N11	1.672157
S2	O4	1.443959
S2	O3	1.434313
O5	C24	1.205772
O6	C29	1.422037
O6	C26	1.318822
O7	C30	1.418770
O7	C27	1.320755
N8	C18	1.373217
N8	C15	1.369487
N8	N9	1.320805
N9	C16	1.298767
N10	C22	1.327000
N10	C18	1.323562
N11	C24	1.366692
N11	H48	1.025520
N12	C24	1.388682
N12	C25	1.375370
N12	H40	1.008866
N13	C26	1.328845
N13	C25	1.323145
N14	C27	1.324676
N14	C25	1.321500
C15	C22	1.383785
C16	C17	1.501911
C16	C20	1.424725
C17	C19	1.524809
C17	H31	1.095731
C17	H32	1.094858
C18	C21	1.404123
C19	C23	1.522177
C19	H33	1.092616
C19	H34	1.090799
C20	C21	1.358284
C20	H35	1.081425
C21	H36	1.080387
C23	H37	1.092144
C23	H39	1.089840
C23	H38	1.088448
C26	C28	1.385177
C27	C28	1.390633
C28	H41	1.078969
C29	H44	1.090868
C29	H42	1.090761
C29	H43	1.086241
C30	H45	1.090302
C30	H47	1.090285
C30	H46	1.086666

Total SCF energy

	Value	Units
Total Energy	-2238.46808669	Eh
Nuclear Repulsion	3497.58033102	Eh
Electronic Energy	-5736.04841771	Eh
One Electron Energy	-10027.11342564	Eh
Two Electron Energy	4291.06500793	Eh
Potential Energy	-4469.95047907	Eh
Kinetic Energy	2231.48239238	Eh
Virial Ratio	2.00313052
Dispersion correction	-0.027318619	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.58563	-12.84717	0.73847
y	20.98007	-19.99888	0.98119
z	-9.35106	10.43726	1.08620
μ [Debye]			4.16723

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.46808669	Eh
Final Single Point Energy	-2238.49540531
Nuclear Repulsion	3497.58033102	Eh
Dispersion correction	-0.027318619	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License