propyrisulfuron_CONF18_gas

Title:	propyrisulfuron_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428020
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_CONF18_gas
Cl	-5.060253	-0.285527	1.130394
S	-2.001885	-1.595504	-0.219824
O	-1.649609	-1.788762	-1.607716
O	-2.924544	-2.457728	0.459917
O	-1.228096	-1.009874	2.636363
O	3.158781	-1.303375	-1.837588
O	5.471139	-0.206751	2.039580
N	-1.830647	1.129073	-0.359865
N	-0.602862	1.115043	-0.854127
N	-3.751661	1.902461	0.454618
N	-0.519132	-1.576842	0.543070
N	0.990937	-1.001725	2.212759
N	2.067970	-1.190403	0.162391
N	3.229941	-0.613854	2.132525
C	-2.567214	0.037707	0.006715
C	-0.070337	2.278276	-1.104087
C	1.309934	2.262160	-1.684864
C	-2.587383	2.239889	-0.068328
C	1.298044	2.192986	-3.213108
C	-0.757713	3.501309	-0.875439
C	-2.015274	3.488267	-0.354451
C	-3.742077	0.571560	0.511224
C	2.703716	2.096097	-3.785985
C	-0.340711	-1.189043	1.845854
C	2.138158	-0.939447	1.460277
C	3.193592	-1.088051	-0.534844
C	4.346574	-0.527978	1.426373
C	4.401125	-0.752461	0.053869
C	1.918813	-1.662125	-2.439046
C	5.436470	0.032942	3.437923
H	1.854709	3.152454	-1.359997
H	1.848151	1.400712	-1.286659
H	0.786438	3.070324	-3.618194
H	0.708286	1.326968	-3.523514
H	-0.263378	4.433658	-1.110347
H	-2.576937	4.387878	-0.148192
H	3.217414	1.206630	-3.417975
H	2.683879	2.041544	-4.873917
H	3.308129	2.961991	-3.511322
H	1.113113	-0.765209	3.186063
H	5.318270	-0.673609	-0.509051
H	1.154546	-0.897317	-2.294426
H	1.541849	-2.610846	-2.055276
H	2.128581	-1.766159	-3.499863
H	4.782263	0.868231	3.688870
H	6.457936	0.275146	3.718450
H	5.105554	-0.846092	3.991129
H	0.304832	-1.552181	-0.067111

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	1.689840
S2	C15	1.743071
S2	N11	1.667607
S2	O3	1.444885
S2	O4	1.434147
O5	C24	1.201856
O6	C29	1.424069
O6	C26	1.320878
O7	C30	1.419161
O7	C27	1.320551
N8	C18	1.375338
N8	C15	1.366745
N8	N9	1.323612
N9	C16	1.303524
N10	C22	1.332139
N10	C18	1.320179
N11	C24	1.370937
N11	H48	1.025595
N12	C24	1.393913
N12	C25	1.373399
N12	H40	1.009053
N13	C26	1.328020
N13	C25	1.323787
N14	C27	1.323969
N14	C25	1.322845
C15	C22	1.385580
C16	C17	1.497568
C16	C20	1.421469
C17	C19	1.529855
C17	H31	1.093134
C17	H32	1.091026
C18	C21	1.402720
C19	C23	1.521016
C19	H33	1.093415
C19	H34	1.092773
C20	C21	1.361271
C20	H35	1.081121
C21	H36	1.080420
C23	H39	1.091113
C23	H37	1.091086
C23	H38	1.089479
C26	C28	1.384680
C27	C28	1.391810
C28	H41	1.079005
C29	H42	1.090848
C29	H43	1.090620
C29	H44	1.086351
C30	H45	1.090261
C30	H47	1.090066
C30	H46	1.086624

Total SCF energy

	Value	Units
Total Energy	-2238.46921219	Eh
Nuclear Repulsion	3577.40138048	Eh
Electronic Energy	-5815.87059266	Eh
One Electron Energy	-10185.61877490	Eh
Two Electron Energy	4369.74818224	Eh
Potential Energy	-4469.95410535	Eh
Kinetic Energy	2231.48489316	Eh
Virial Ratio	2.00312990
Dispersion correction	-0.030155275	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.51884	-40.30516	3.21368
y	15.55973	-13.38891	2.17082
z	-18.47532	17.89278	-0.58254
μ [Debye]			9.96810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.46921219	Eh
Final Single Point Energy	-2238.49936746
Nuclear Repulsion	3577.40138048	Eh
Dispersion correction	-0.030155275	Eh

Report data

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