propyrisulfuron_CONF41_gas

Title:	propyrisulfuron_CONF41_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427992
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_CONF41_gas
Cl	-4.878217	-0.250496	-1.798099
S	-2.060381	-1.643723	-0.080165
O	-2.841787	-2.447206	-0.975390
O	-1.951026	-1.950991	1.327723
O	-0.794124	-0.799823	-2.693696
O	2.713071	-1.631870	2.431704
O	5.688817	-0.178666	-0.826968
N	-1.960458	1.065656	0.303837
N	-0.828128	1.025140	0.989492
N	-3.750654	1.883250	-0.736858
N	-0.469565	-1.569535	-0.570259
N	1.315385	-0.883764	-1.887853
N	2.007461	-1.305690	0.288878
N	3.503066	-0.539711	-1.366183
C	-2.601972	0.001677	-0.267292
C	-0.376361	2.169672	1.421417
C	0.941048	2.137197	2.135961
C	-2.692909	2.187385	-0.008436
C	2.132167	2.319579	1.188241
C	-1.059009	3.397080	1.196590
C	-2.215147	3.412365	0.478998
C	-3.696612	0.563046	-0.904948
C	2.198103	3.680490	0.512289
C	-0.062185	-1.071240	-1.779866
C	2.309612	-0.920127	-0.940699
C	2.984402	-1.285522	1.187949
C	4.472283	-0.542627	-0.463351
C	4.276685	-0.904097	0.865931
C	1.384554	-2.028025	2.756740
C	5.911036	0.187441	-2.179771
H	0.960183	2.915518	2.903201
H	1.037488	1.180903	2.651224
H	2.100431	1.534694	0.430336
H	3.046652	2.151466	1.760985
H	-0.643550	4.310124	1.599219
H	-2.769014	4.316844	0.273008
H	2.220802	4.490123	1.244317
H	3.099082	3.765452	-0.094648
H	1.348315	3.853033	-0.149133
H	1.609379	-0.553594	-2.794841
H	5.075323	-0.893429	1.591456
H	1.394749	-2.237625	3.822600
H	1.087492	-2.929199	2.219124
H	0.657240	-1.241646	2.549457
H	6.966813	0.435943	-2.245976
H	5.314598	1.053408	-2.468471
H	5.686539	-0.631968	-2.862931
H	0.237409	-1.629301	0.170677

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	1.689899
S2	C15	1.742320
S2	N11	1.666251
S2	O4	1.445172
S2	O3	1.434436
O5	C24	1.201868
O6	C29	1.423919
O6	C26	1.319282
O7	C30	1.418976
O7	C27	1.320848
N8	C18	1.375600
N8	C15	1.367399
N8	N9	1.324362
N9	C16	1.304073
N10	C22	1.331958
N10	C18	1.319819
N11	C24	1.370184
N11	H48	1.025851
N12	C24	1.394456
N12	C25	1.373649
N12	H40	1.008996
N13	C26	1.327836
N13	C25	1.323561
N14	C27	1.324574
N14	C25	1.322908
C15	C22	1.385632
C16	C17	1.499064
C16	C20	1.422352
C17	C19	1.533036
C17	H31	1.093072
C17	H32	1.090548
C18	C21	1.402293
C19	C23	1.520966
C19	H34	1.092053
C19	H33	1.091546
C20	C21	1.360818
C20	H35	1.080910
C21	H36	1.080409
C23	H37	1.091735
C23	H39	1.090591
C23	H38	1.089658
C26	C28	1.385343
C27	C28	1.391370
C28	H41	1.079038
C29	H44	1.091029
C29	H43	1.090592
C29	H42	1.086321
C30	H46	1.090406
C30	H47	1.090201
C30	H45	1.086647

Total SCF energy

	Value	Units
Total Energy	-2238.46794893	Eh
Nuclear Repulsion	3608.75687673	Eh
Electronic Energy	-5847.22482566	Eh
One Electron Energy	-10248.26138691	Eh
Two Electron Energy	4401.03656125	Eh
Potential Energy	-4469.95384309	Eh
Kinetic Energy	2231.48589416	Eh
Virial Ratio	2.00312888
Dispersion correction	-0.031460558	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.38548	-39.24855	3.13693
y	18.88482	-16.76631	2.11851
z	13.93341	-12.78564	1.14777
μ [Debye]			10.05401

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.46794893	Eh
Final Single Point Energy	-2238.49940948
Nuclear Repulsion	3608.75687673	Eh
Dispersion correction	-0.031460558	Eh

Report data

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