propyrisulfuron_CONF11_gas

Title:	propyrisulfuron_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428031
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_CONF11_gas
Cl	-4.870808	-0.361605	1.571704
S	-1.944951	-1.433420	-0.190706
O	-1.695276	-1.687329	-1.590751
O	-2.708330	-2.339427	0.619766
O	-0.990904	-0.490032	2.508055
O	3.213369	-1.893541	-1.955649
O	5.737898	-0.423306	1.654858
N	-2.121025	1.276633	-0.532014
N	-1.007761	1.359628	-1.241543
N	-3.956724	1.894673	0.566927
N	-0.411951	-1.224077	0.430423
N	1.202837	-0.628316	1.989678
N	2.191122	-1.275301	-0.012052
N	3.467263	-0.531843	1.828017
C	-2.656474	0.140743	0.008600
C	-0.670446	2.552522	-1.644439
C	0.581478	2.658603	-2.469978
C	-2.943197	2.316826	-0.166637
C	1.761105	1.852415	-1.933873
C	-1.441695	3.708308	-1.345161
C	-2.579333	3.596908	-0.606336
C	-3.783785	0.580308	0.685698
C	2.214871	2.291466	-0.550557
C	-0.150517	-0.773462	1.695685
C	2.326932	-0.825928	1.225809
C	3.303438	-1.442056	-0.718903
C	4.567134	-0.700043	1.110123
C	4.557348	-1.156932	-0.204086
C	1.934830	-2.249015	-2.466936
C	5.768084	0.044046	2.994491
H	0.349383	2.331734	-3.487853
H	0.861639	3.711956	-2.548012
H	2.587259	1.951404	-2.641110
H	1.495730	0.795234	-1.916401
H	-1.107820	4.670644	-1.706714
H	-3.197069	4.443351	-0.343279
H	1.451415	2.101192	0.204359
H	3.115088	1.756863	-0.247482
H	2.447504	3.357727	-0.525425
H	1.381468	-0.289524	2.923137
H	5.462339	-1.294017	-0.775438
H	1.256525	-1.396042	-2.514297
H	1.466187	-3.037712	-1.877263
H	2.114017	-2.615039	-3.473783
H	6.817860	0.204211	3.224812
H	5.350778	-0.686796	3.687451
H	5.223016	0.981388	3.107963
H	0.378944	-1.363485	-0.205221

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	1.689327
S2	C15	1.738959
S2	N11	1.667248
S2	O3	1.444622
S2	O4	1.435431
O5	C24	1.202717
O6	C29	1.422125
O6	C26	1.319656
O7	C30	1.419136
O7	C27	1.320609
N8	C18	1.375307
N8	C15	1.367192
N8	N9	1.322753
N9	C16	1.303496
N10	C22	1.331003
N10	C18	1.320442
N11	C24	1.368316
N11	H48	1.024203
N12	C24	1.392504
N12	C25	1.373367
N12	H40	1.008977
N13	C26	1.328417
N13	C25	1.323888
N14	C27	1.324152
N14	C25	1.322685
C15	C22	1.386546
C16	C17	1.503357
C16	C20	1.421349
C17	C19	1.526063
C17	H31	1.093975
C17	H32	1.092763
C18	C21	1.401550
C19	C23	1.520603
C19	H33	1.092023
C19	H34	1.090120
C20	C21	1.361063
C20	H35	1.080872
C21	H36	1.080399
C23	H39	1.091633
C23	H37	1.090398
C23	H38	1.089975
C26	C28	1.385144
C27	C28	1.391398
C28	H41	1.079001
C29	H42	1.090827
C29	H43	1.090589
C29	H44	1.086196
C30	H47	1.090222
C30	H46	1.090169
C30	H45	1.086614

Total SCF energy

	Value	Units
Total Energy	-2238.46828941	Eh
Nuclear Repulsion	3591.64456952	Eh
Electronic Energy	-5830.11285893	Eh
One Electron Energy	-10214.38503626	Eh
Two Electron Energy	4384.27217733	Eh
Potential Energy	-4469.95729294	Eh
Kinetic Energy	2231.48900353	Eh
Virial Ratio	2.00312764
Dispersion correction	-0.031245239	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.63348	-38.68056	2.95293
y	14.70650	-12.67524	2.03127
z	-12.33241	11.43010	-0.90230
μ [Debye]			9.39433

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.46828941	Eh
Final Single Point Energy	-2238.49953465
Nuclear Repulsion	3591.64456952	Eh
Dispersion correction	-0.031245239	Eh

Report data

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