pyrazosulfuron_CONF52_gas

Title:	pyrazosulfuron_CONF52_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426600
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_CONF52_gas
S	1.756171	-1.084386	1.300077
O	1.704729	-0.043293	2.294239
O	2.246674	-2.397814	1.628282
O	2.021880	2.927702	-1.136847
O	0.639926	1.737928	0.163364
O	0.680391	-2.641976	-0.977243
O	-3.134439	1.351206	2.039858
O	-5.671696	-0.333911	-1.463573
N	3.662586	-1.179979	-0.695842
N	0.207323	-1.189669	0.710349
N	4.236775	-0.468982	-1.655032
N	-1.409459	-1.804074	-0.840920
N	-2.252143	-0.216762	0.634095
N	-3.537636	-1.075236	-1.149394
C	2.673149	-0.495705	-0.093191
C	2.606383	0.745270	-0.710345
C	3.619402	0.690976	-1.676689
C	4.131070	-2.537646	-0.481613
C	1.648797	1.829683	-0.486758
C	-0.103726	-1.931062	-0.398075
C	1.172183	4.075135	-1.056753
C	-2.438166	-0.990572	-0.420844
C	1.391348	4.862595	0.217324
C	-3.269094	0.558884	0.995983
C	-4.543993	-0.299335	-0.775229
C	-4.475884	0.561338	0.313734
C	-1.891830	1.370928	2.734567
C	-5.751373	-1.193986	-2.588634
H	3.906289	1.450333	-2.385554
H	-0.480750	-0.503861	1.041107
H	4.575633	-2.647533	0.503150
H	4.880800	-2.719211	-1.243748
H	3.311259	-3.240484	-0.589536
H	0.126621	3.778752	-1.157415
H	1.438534	4.672911	-1.927685
H	2.436147	5.150855	0.328996
H	0.795699	5.775508	0.185252
H	1.090049	4.298703	1.098078
H	-5.303102	1.189044	0.606884
H	-2.025993	2.077391	3.549031
H	-1.645005	0.392992	3.150081
H	-1.075150	1.705043	2.095397
H	-6.752514	-1.059976	-2.989419
H	-5.017027	-0.932090	-3.350962
H	-5.607157	-2.238616	-2.312156
H	-1.618497	-2.357789	-1.657908

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	1.768782
S1	N10	1.660661
S1	O2	1.440444
S1	O3	1.439932
O4	C21	1.430036
O4	C19	1.329456
O5	C19	1.203702
O6	C20	1.206513
O7	C27	1.423758
O7	C24	1.317415
O8	C28	1.418393
O8	C25	1.321638
N9	C18	1.452113
N9	C15	1.345513
N9	N11	1.324860
N10	C20	1.369313
N10	H30	1.026245
N11	C17	1.314200
N12	C20	1.384621
N12	C22	1.377130
N12	H46	1.008844
N13	C24	1.329202
N13	C22	1.321470
N14	C25	1.324680
N14	C22	1.321661
C15	C16	1.387572
C16	C19	1.463869
C16	C17	1.401062
C17	H29	1.077690
C18	H31	1.086034
C18	H33	1.085227
C18	H32	1.084394
C21	C23	1.513737
C21	H34	1.091410
C21	H35	1.089404
C23	H37	1.090521
C23	H36	1.089573
C23	H38	1.088340
C24	C26	1.386294
C25	C26	1.389690
C26	H39	1.079000
C27	H41	1.090841
C27	H42	1.089558
C27	H40	1.086481
C28	H44	1.090412
C28	H45	1.090179
C28	H43	1.086679

Total SCF energy

	Value	Units
Total Energy	-1797.78135132	Eh
Nuclear Repulsion	3082.88060619	Eh
Electronic Energy	-4880.66195751	Eh
One Electron Energy	-8594.29094402	Eh
Two Electron Energy	3713.62898651	Eh
Potential Energy	-3589.20804684	Eh
Kinetic Energy	1791.42669551	Eh
Virial Ratio	2.00354726
Dispersion correction	-0.025571005	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.57475	4.24035	-1.33440
y	14.14540	-13.07454	1.07086
z	-4.03058	3.01556	-1.01502
μ [Debye]			5.05660

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.78135132	Eh
Final Single Point Energy	-1797.80692233
Nuclear Repulsion	3082.88060619	Eh
Dispersion correction	-0.025571005	Eh

Report data

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