propyrisulfuron_CONF31_gas

Title:	propyrisulfuron_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427998
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_CONF31_gas
Cl	-2.034547	-1.489478	1.612768
S	-1.111075	-0.622399	-1.608267
O	-0.963081	0.124154	-2.823348
O	-1.607847	-1.978275	-1.598499
O	0.737126	1.468614	-0.530372
O	1.852676	-4.579635	0.734232
O	5.248598	-2.259701	2.891650
N	-2.454567	1.608771	-0.597951
N	-2.357733	2.365017	-1.677753
N	-2.963237	0.985662	1.484821
N	0.355751	-0.757157	-0.815745
N	2.178084	0.002382	0.405521
N	1.998466	-2.311121	0.541309
N	3.716771	-1.125541	1.640253
C	-2.036800	0.312019	-0.460338
C	-2.810448	3.580481	-1.572745
C	-2.658430	4.460581	-2.774275
C	-3.009637	1.973742	0.605238
C	-1.437239	5.382078	-2.669397
C	-3.396692	4.085042	-0.377807
C	-3.509225	3.280667	0.711560
C	-2.371679	-0.012777	0.842235
C	-0.113046	4.632549	-2.690793
C	1.052656	0.319954	-0.343946
C	2.642641	-1.204373	0.874558
C	2.470713	-3.452873	1.030426
C	4.179458	-2.271970	2.116138
C	3.590678	-3.501988	1.844276
C	0.691814	-4.531168	-0.085866
C	5.852568	-1.011597	3.192234
H	-2.567758	3.831514	-3.661017
H	-3.563020	5.062883	-2.892572
H	-1.511222	5.989248	-1.761758
H	-1.474879	6.085684	-3.504473
H	-3.756617	5.104576	-0.357386
H	-3.955351	3.601509	1.641715
H	0.723619	5.330653	-2.663097
H	-0.002552	3.950687	-1.848329
H	-0.016444	4.033840	-3.597375
H	2.694733	0.806199	0.729107
H	3.975077	-4.428308	2.242294
H	0.911498	-4.138619	-1.079598
H	-0.102561	-3.933260	0.362654
H	0.355199	-5.559827	-0.177641
H	5.164661	-0.343946	3.711542
H	6.212909	-0.509465	2.294089
H	6.693265	-1.242106	3.841030
H	0.647990	-1.689857	-0.504946

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	1.699419
S2	C15	1.745808
S2	N11	1.672671
S2	O4	1.444049
S2	O3	1.433759
O5	C24	1.205709
O6	C29	1.422150
O6	C26	1.318823
O7	C30	1.418765
O7	C27	1.320844
N8	C18	1.374398
N8	C15	1.369318
N8	N9	1.321839
N9	C16	1.301280
N10	C22	1.326551
N10	C18	1.323677
N11	C24	1.366909
N11	H48	1.025636
N12	C24	1.388935
N12	C25	1.375524
N12	H40	1.008839
N13	C26	1.328853
N13	C25	1.323219
N14	C27	1.324706
N14	C25	1.321461
C15	C22	1.383594
C16	C17	1.497117
C16	C20	1.423426
C17	C19	1.533448
C17	H32	1.093181
C17	H31	1.090989
C18	C21	1.403191
C19	C23	1.521755
C19	H33	1.094503
C19	H34	1.092625
C20	C21	1.358824
C20	H35	1.081394
C21	H36	1.080350
C23	H39	1.090722
C23	H37	1.090011
C23	H38	1.089445
C26	C28	1.385311
C27	C28	1.390509
C28	H41	1.079004
C29	H42	1.090807
C29	H43	1.090732
C29	H44	1.086219
C30	H45	1.090254
C30	H46	1.090251
C30	H47	1.086666

Total SCF energy

	Value	Units
Total Energy	-2238.46780905	Eh
Nuclear Repulsion	3493.70105202	Eh
Electronic Energy	-5732.16886108	Eh
One Electron Energy	-10019.27313135	Eh
Two Electron Energy	4287.10427027	Eh
Potential Energy	-4469.95009657	Eh
Kinetic Energy	2231.48228751	Eh
Virial Ratio	2.00313044
Dispersion correction	-0.027266583	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.19960	-12.36838	0.83122
y	22.88082	-21.72240	1.15842
z	-8.69699	9.68398	0.98699
μ [Debye]			4.40767

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.46780905	Eh
Final Single Point Energy	-2238.49507564
Nuclear Repulsion	3493.70105202	Eh
Dispersion correction	-0.027266583	Eh

Report data

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