propyrisulfuron_CONF26_gas

Title:	propyrisulfuron_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428004
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_CONF26_gas
Cl	-5.006025	-0.299221	1.446517
S	-2.068227	-1.592164	-0.146883
O	-1.834858	-1.901647	-1.538686
O	-2.881312	-2.424793	0.692247
O	-1.061388	-0.680214	2.548911
O	2.974490	-1.697739	-2.146596
O	5.623254	-0.378705	1.435469
N	-2.066833	1.112950	-0.562039
N	-0.910009	1.109336	-1.210334
N	-3.918130	1.869148	0.415256
N	-0.527028	-1.446339	0.468022
N	1.118355	-0.779713	1.963574
N	2.034682	-1.270828	-0.113842
N	3.369307	-0.586437	1.707007
C	-2.690532	0.028248	-0.010384
C	-0.491015	2.266725	-1.637556
C	0.823232	2.296931	-2.357290
C	-2.847992	2.207931	-0.278170
C	1.888864	3.114075	-1.621769
C	-1.221539	3.471809	-1.434521
C	-2.397667	3.449172	-0.753007
C	-3.824137	0.551570	0.589564
C	2.274939	2.526595	-0.273322
C	-0.241113	-0.956131	1.714505
C	2.212830	-0.891155	1.141894
C	3.113723	-1.337063	-0.885002
C	4.437853	-0.665324	0.928868
C	4.379985	-1.032991	-0.412186
C	1.677322	-2.040705	-2.621723
C	5.704557	-0.014255	2.804568
H	1.170579	1.271938	-2.496481
H	0.667831	2.717895	-3.354866
H	1.544820	4.144287	-1.494152
H	2.772477	3.174649	-2.260654
H	-0.827637	4.399166	-1.826997
H	-2.989118	4.333897	-0.566612
H	2.705408	1.532442	-0.392533
H	3.019048	3.147052	0.225117
H	1.418773	2.439294	0.397040
H	1.322613	-0.457341	2.897552
H	5.259775	-1.090948	-1.034253
H	1.809174	-2.300689	-3.668217
H	0.974965	-1.209293	-2.543442
H	1.263769	-2.898859	-2.090596
H	5.135205	0.890915	3.017415
H	6.758662	0.166183	2.997175
H	5.346936	-0.811197	3.457020
H	0.247217	-1.515449	-0.200660

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	1.689696
S2	C15	1.741158
S2	N11	1.665733
S2	O3	1.444769
S2	O4	1.434753
O5	C24	1.202171
O6	C29	1.423382
O6	C26	1.319505
O7	C30	1.419107
O7	C27	1.320595
N8	C18	1.374691
N8	C15	1.367444
N8	N9	1.326100
N9	C16	1.302929
N10	C22	1.332377
N10	C18	1.319397
N11	C24	1.369588
N11	H48	1.025362
N12	C24	1.393310
N12	C25	1.373118
N12	H40	1.008940
N13	C26	1.327932
N13	C25	1.323919
N14	C27	1.324203
N14	C25	1.322741
C15	C22	1.385231
C16	C17	1.498724
C16	C20	1.423768
C17	C19	1.531106
C17	H32	1.093855
C17	H31	1.091162
C18	C21	1.403190
C19	C23	1.520689
C19	H33	1.093613
C19	H34	1.092069
C20	C21	1.359504
C20	H35	1.081290
C21	H36	1.080415
C23	H39	1.090884
C23	H37	1.089888
C23	H38	1.089544
C26	C28	1.385436
C27	C28	1.391745
C28	H41	1.079054
C29	H43	1.091182
C29	H44	1.090665
C29	H42	1.086336
C30	H45	1.090320
C30	H47	1.090277
C30	H46	1.086643

Total SCF energy

	Value	Units
Total Energy	-2238.46926761	Eh
Nuclear Repulsion	3594.34799229	Eh
Electronic Energy	-5832.81725991	Eh
One Electron Energy	-10219.62041134	Eh
Two Electron Energy	4386.80315143	Eh
Potential Energy	-4469.95362924	Eh
Kinetic Energy	2231.48436162	Eh
Virial Ratio	2.00313016
Dispersion correction	-0.030924072	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.76473	-39.64616	3.11857
y	17.20031	-15.05924	2.14107
z	-11.30372	10.35122	-0.95250
μ [Debye]			9.91527

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.46926761	Eh
Final Single Point Energy	-2238.50019169
Nuclear Repulsion	3594.34799229	Eh
Dispersion correction	-0.030924072	Eh

Report data

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