pyrazosulfuron_CONF21_gas

Title:	pyrazosulfuron_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426633
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_CONF21_gas
S	1.707757	-1.770861	0.684975
O	1.548115	-1.492501	2.088864
O	2.186452	-3.052270	0.234929
O	2.076857	2.916289	0.951166
O	0.653924	1.222462	1.298812
O	0.879029	-1.683048	-2.156222
O	-3.261644	0.019651	2.264591
O	-5.413319	0.800352	-1.774404
N	3.790334	-0.778258	-0.832634
N	0.222243	-1.454501	0.011488
N	4.428188	0.332923	-1.170276
N	-1.222655	-0.975740	-1.744911
N	-2.225856	-0.490091	0.294788
N	-3.316214	-0.096202	-1.761005
C	2.737641	-0.525110	-0.034034
C	2.695082	0.849246	0.154267
C	3.787540	1.320267	-0.585903
C	4.268668	-2.032004	-1.387598
C	1.694968	1.645444	0.867059
C	0.032897	-1.400783	-1.343849
C	1.175614	3.846336	1.557479
C	-2.296808	-0.502877	-1.024678
C	0.079573	4.287866	0.610472
C	-3.280915	-0.013511	0.948024
C	-4.361522	0.374524	-1.096981
C	-4.410679	0.447779	0.289867
C	-2.101762	-0.443351	2.949149
C	-5.382252	0.724144	-3.190296
H	4.116685	2.338271	-0.715465
H	-0.502851	-1.051757	0.615961
H	4.611869	-2.701331	-0.604416
H	5.097027	-1.774240	-2.038128
H	3.482577	-2.515754	-1.958559
H	1.804303	4.690880	1.836684
H	0.754837	3.422520	2.470714
H	-0.593032	3.469872	0.358637
H	-0.513420	5.070696	1.084368
H	0.493394	4.697134	-0.310903
H	-5.268748	0.833592	0.818202
H	-1.223552	0.154406	2.708281
H	-2.329390	-0.342038	4.006553
H	-1.894080	-1.491441	2.729509
H	-6.335856	1.122679	-3.526161
H	-4.571155	1.319028	-3.610869
H	-5.275186	-0.303646	-3.537960
H	-1.341358	-0.944623	-2.746321

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	1.769048
S1	N10	1.661451
S1	O2	1.440095
S1	O3	1.440034
O4	C21	1.429980
O4	C19	1.329647
O5	C19	1.203784
O6	C20	1.206467
O7	C27	1.424190
O7	C24	1.317126
O8	C28	1.418282
O8	C25	1.321555
N9	C18	1.452125
N9	C15	1.345366
N9	N11	1.324984
N10	C20	1.369553
N10	H30	1.026329
N11	C17	1.314066
N12	C20	1.384891
N12	C22	1.377004
N12	H46	1.008901
N13	C24	1.329284
N13	C22	1.321434
N14	C25	1.324832
N14	C22	1.321647
C15	C16	1.387848
C16	C19	1.463636
C16	C17	1.401134
C17	H29	1.077708
C18	H31	1.085891
C18	H33	1.085334
C18	H32	1.084348
C21	C23	1.514291
C21	H35	1.091179
C21	H34	1.089247
C23	H37	1.090432
C23	H38	1.089807
C23	H36	1.088546
C24	C26	1.386480
C25	C26	1.389651
C26	H39	1.079014
C27	H42	1.090810
C27	H40	1.089304
C27	H41	1.086362
C28	H45	1.090269
C28	H44	1.090251
C28	H43	1.086736

Total SCF energy

	Value	Units
Total Energy	-1797.78107175	Eh
Nuclear Repulsion	3096.87006473	Eh
Electronic Energy	-4894.65113647	Eh
One Electron Energy	-8622.21178771	Eh
Two Electron Energy	3727.56065123	Eh
Potential Energy	-3589.20756365	Eh
Kinetic Energy	1791.42649191	Eh
Virial Ratio	2.00354722
Dispersion correction	-0.025865619	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.26293	6.93403	-1.32891
y	15.28198	-13.74285	1.53913
z	-1.36166	0.89086	-0.47080
μ [Debye]			5.30533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.78107175	Eh
Final Single Point Energy	-1797.80693737
Nuclear Repulsion	3096.87006473	Eh
Dispersion correction	-0.025865619	Eh

Report data

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