pyrazosulfuron_CONF74_gas

Title:	pyrazosulfuron_CONF74_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426580
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18N6O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
pyrazosulfuron_CONF74_gas
S	1.821442	-0.911650	-1.471323
O	2.317826	-2.173922	-1.954923
O	1.828151	0.258009	-2.311790
O	1.963326	2.698046	1.546668
O	0.670510	1.747865	-0.010504
O	0.622800	-2.761346	0.505228
O	-3.007764	1.692353	-2.066532
O	-5.711685	-0.424096	1.056611
N	3.625512	-1.310258	0.581673
N	0.244684	-1.075903	-0.977294
N	4.150512	-0.751506	1.662270
N	-1.449170	-1.876771	0.396996
N	-2.206133	-0.078363	-0.867756
N	-3.577665	-1.156794	0.721949
C	2.670631	-0.536242	0.034662
C	2.573893	0.602493	0.821598
C	3.534820	0.398579	1.820849
C	4.102055	-2.626755	0.196407
C	1.633423	1.718784	0.710784
C	-0.125976	-1.962356	-0.001003
C	1.106271	3.841307	1.591850
C	-2.447495	-0.990804	0.057163
C	1.647855	4.780009	2.642953
C	-3.195963	0.761537	-1.153850
C	-4.556372	-0.315011	0.424114
C	-4.430100	0.690925	-0.525971
C	-1.738252	1.786851	-2.704569
C	-5.850676	-1.434205	2.042530
H	3.785656	1.044448	2.646392
H	-0.418900	-0.336996	-1.235669
H	3.277297	-3.331138	0.161425
H	4.813164	-2.922631	0.959706
H	4.594573	-2.596965	-0.771047
H	0.085863	3.532159	1.829921
H	1.080681	4.321782	0.611189
H	1.660778	4.313641	3.627655
H	2.658932	5.108463	2.404752
H	1.014448	5.664796	2.701595
H	-5.234665	1.371445	-0.758089
H	-0.941324	1.999224	-1.992830
H	-1.494971	0.877488	-3.255867
H	-1.826669	2.612303	-3.405370
H	-6.864914	-1.337144	2.420413
H	-5.712188	-2.431355	1.624497
H	-5.143631	-1.299939	2.861595
H	-1.701623	-2.537176	1.116677

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C15	1.769193
S1	N10	1.660485
S1	O3	1.440324
S1	O2	1.439999
O4	C21	1.429556
O4	C19	1.329094
O5	C19	1.203455
O6	C20	1.206367
O7	C27	1.423967
O7	C24	1.317128
O8	C28	1.418335
O8	C25	1.321628
N9	C18	1.452132
N9	C15	1.345407
N9	N11	1.324960
N10	C20	1.369793
N10	H30	1.026199
N11	C17	1.314123
N12	C20	1.384403
N12	C22	1.377344
N12	H46	1.008865
N13	C24	1.329303
N13	C22	1.321469
N14	C25	1.324829
N14	C22	1.321657
C15	C16	1.387568
C16	C19	1.463854
C16	C17	1.401237
C17	H29	1.077769
C18	H33	1.086015
C18	H31	1.085175
C18	H32	1.084363
C21	C23	1.509732
C21	H34	1.092466
C21	H35	1.092340
C23	H38	1.089721
C23	H36	1.089635
C23	H37	1.089449
C24	C26	1.386475
C25	C26	1.389429
C26	H39	1.079032
C27	H41	1.090897
C27	H40	1.089389
C27	H42	1.086421
C28	H45	1.090324
C28	H44	1.090064
C28	H43	1.086690

Total SCF energy

	Value	Units
Total Energy	-1797.78195924	Eh
Nuclear Repulsion	3070.57070029	Eh
Electronic Energy	-4868.35265953	Eh
One Electron Energy	-8569.66027493	Eh
Two Electron Energy	3701.30761540	Eh
Potential Energy	-3589.20765196	Eh
Kinetic Energy	1791.42569272	Eh
Virial Ratio	2.00354816
Dispersion correction	-0.025134313	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.26151	3.90469	-1.35683
y	13.41061	-12.46962	0.94099
z	10.60962	-9.38937	1.22025
μ [Debye]			5.21871

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.78195924	Eh
Final Single Point Energy	-1797.80709356
Nuclear Repulsion	3070.57070029	Eh
Dispersion correction	-0.025134313	Eh

Report data

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