propyrisulfuron_CONF69_gas

Title:	propyrisulfuron_CONF69_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427962
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_CONF69_gas
Cl	-2.085661	-1.598550	1.446842
S	-1.007225	-0.434150	-1.634809
O	-0.825885	0.414728	-2.776557
O	-1.464627	-1.797972	-1.760150
O	0.743673	1.610785	-0.335744
O	1.923965	-4.487051	0.575020
O	5.151501	-2.260468	3.063495
N	-2.475855	1.664064	-0.518813
N	-2.328605	2.515838	-1.517588
N	-3.099632	0.846892	1.461737
N	0.424449	-0.597145	-0.787305
N	2.166375	0.111417	0.574694
N	2.031420	-2.208517	0.543733
N	3.663204	-1.070173	1.811489
C	-2.015485	0.376020	-0.461609
C	-2.835064	3.699884	-1.351057
C	-2.695158	4.672880	-2.486444
C	-3.127220	1.904328	0.666094
C	-1.703159	4.278518	-3.575263
C	-3.529520	4.078199	-0.165593
C	-3.685486	3.180826	0.842032
C	-2.424999	-0.071850	0.781956
C	-0.250098	4.303178	-3.121964
C	1.073772	0.458195	-0.209237
C	2.632785	-1.115781	0.985402
C	2.501663	-3.372587	0.979309
C	4.124806	-2.238161	2.232970
C	3.577916	-3.457129	1.847250
C	0.809959	-4.402868	-0.304946
C	5.710741	-1.025646	3.482512
H	-3.690092	4.810255	-2.924389
H	-2.423156	5.648902	-2.071176
H	-1.837671	4.975460	-4.406016
H	-1.950749	3.287821	-3.959060
H	-3.929686	5.079784	-0.086443
H	-4.205113	3.407852	1.761714
H	0.022775	5.281022	-2.719382
H	-0.047213	3.551577	-2.361315
H	0.414249	4.098843	-3.961377
H	2.648297	0.901252	0.976866
H	3.961013	-4.401270	2.202295
H	1.076029	-3.938458	-1.255499
H	-0.021486	-3.851991	0.136832
H	0.501768	-5.428536	-0.486222
H	6.522015	-1.285799	4.157091
H	4.981994	-0.410028	4.010550
H	6.105234	-0.453862	2.642216
H	0.720432	-1.543543	-0.524610

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	1.699422
S2	C15	1.746242
S2	N11	1.671682
S2	O4	1.443931
S2	O3	1.434248
O5	C24	1.205584
O6	C29	1.422124
O6	C26	1.318793
O7	C30	1.418841
O7	C27	1.320747
N8	C18	1.373320
N8	C15	1.369040
N8	N9	1.320891
N9	C16	1.298537
N10	C22	1.327147
N10	C18	1.323624
N11	C24	1.367306
N11	H48	1.025809
N12	C24	1.388735
N12	C25	1.375585
N12	H40	1.008876
N13	C26	1.328877
N13	C25	1.323172
N14	C27	1.324733
N14	C25	1.321462
C15	C22	1.383742
C16	C17	1.501798
C16	C20	1.425032
C17	C19	1.524831
C17	H31	1.095701
C17	H32	1.095012
C18	C21	1.404301
C19	C23	1.522325
C19	H33	1.092690
C19	H34	1.090909
C20	C21	1.358275
C20	H35	1.081467
C21	H36	1.080448
C23	H37	1.092113
C23	H39	1.089827
C23	H38	1.088418
C26	C28	1.385204
C27	C28	1.390594
C28	H41	1.078991
C29	H42	1.090881
C29	H43	1.090841
C29	H44	1.086203
C30	H46	1.090359
C30	H47	1.090256
C30	H45	1.086693

Total SCF energy

	Value	Units
Total Energy	-2238.46793333	Eh
Nuclear Repulsion	3501.89461897	Eh
Electronic Energy	-5740.36255230	Eh
One Electron Energy	-10035.73113823	Eh
Two Electron Energy	4295.36858593	Eh
Potential Energy	-4469.94782889	Eh
Kinetic Energy	2231.47989556	Eh
Virial Ratio	2.00313157
Dispersion correction	-0.027459601	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.09011	-11.42116	0.66894
y	20.64666	-19.66415	0.98251
z	-10.01354	11.10983	1.09629
μ [Debye]			4.11006

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.46793333	Eh
Final Single Point Energy	-2238.49539293
Nuclear Repulsion	3501.89461897	Eh
Dispersion correction	-0.027459601	Eh

Report data

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