pyrazosulfuron_CONF92_gas

Title:	pyrazosulfuron_CONF92_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426561
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_CONF92_gas
S	1.673358	-1.623754	0.691811
O	1.519370	-1.269420	2.079360
O	2.191473	-2.911806	0.309441
O	1.937709	3.069888	0.774232
O	0.527362	1.375898	1.150269
O	0.805490	-1.728879	-2.137439
O	-3.360868	-0.007313	2.251347
O	-5.643881	0.324867	-1.777279
N	3.702782	-0.648725	-0.907816
N	0.170474	-1.398313	0.023160
N	4.307547	0.462286	-1.301557
N	-1.327494	-1.118500	-1.730596
N	-2.326022	-0.569703	0.295582
N	-3.482808	-0.404302	-1.754990
C	2.653987	-0.387390	-0.106421
C	2.579069	0.991898	0.024005
C	3.650004	1.457638	-0.750004
C	4.206212	-1.913516	-1.413163
C	1.569064	1.794154	0.716517
C	-0.043182	-1.443648	-1.328649
C	1.023146	3.991649	1.372035
C	-2.421002	-0.679800	-1.017683
C	1.630931	5.370407	1.275554
C	-3.403303	-0.133699	0.940937
C	-4.549388	0.027653	-1.098699
C	-4.578812	0.189936	0.281189
C	-2.151007	-0.318400	2.935232
C	-5.630116	0.166951	-3.186641
H	3.951140	2.477189	-0.927202
H	-0.565580	-0.998285	0.616080
H	3.423561	-2.445244	-1.944511
H	4.583352	-2.535114	-0.606716
H	5.014360	-1.664260	-2.091683
H	0.845415	3.712332	2.413066
H	0.061689	3.949533	0.854732
H	2.581729	5.427511	1.804394
H	1.795495	5.663907	0.239155
H	0.954882	6.097630	1.724518
H	-5.454885	0.543103	0.802752
H	-1.331259	0.327450	2.622763
H	-2.361943	-0.151748	3.987849
H	-1.861615	-1.360342	2.791850
H	-4.874029	0.795401	-3.657833
H	-5.450527	-0.868575	-3.476579
H	-6.616675	0.471783	-3.525345
H	-1.467007	-1.162398	-2.728813

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	1.768447
S1	N10	1.660295
S1	O2	1.440332
S1	O3	1.440044
O4	C21	1.429488
O4	C19	1.329183
O5	C19	1.203421
O6	C20	1.206541
O7	C27	1.424162
O7	C24	1.317174
O8	C28	1.418248
O8	C25	1.321636
N9	C18	1.452072
N9	C15	1.345549
N9	N11	1.324809
N10	C20	1.369340
N10	H30	1.026329
N11	C17	1.314268
N12	C20	1.384464
N12	C22	1.377121
N12	H46	1.008875
N13	C24	1.329329
N13	C22	1.321290
N14	C25	1.324725
N14	C22	1.321723
C15	C16	1.387465
C16	C19	1.464001
C16	C17	1.401037
C17	H29	1.077760
C18	H32	1.085806
C18	H31	1.085176
C18	H33	1.084261
C21	C23	1.509863
C21	H35	1.092600
C21	H34	1.092406
C23	H38	1.089708
C23	H37	1.089654
C23	H36	1.089472
C24	C26	1.386300
C25	C26	1.389709
C26	H39	1.079008
C27	H42	1.090848
C27	H40	1.089379
C27	H41	1.086402
C28	H43	1.090247
C28	H44	1.090243
C28	H45	1.086711

Total SCF energy

	Value	Units
Total Energy	-1797.78194531	Eh
Nuclear Repulsion	3066.36080731	Eh
Electronic Energy	-4864.14275262	Eh
One Electron Energy	-8561.25562061	Eh
Two Electron Energy	3697.11286799	Eh
Potential Energy	-3589.20846040	Eh
Kinetic Energy	1791.42651509	Eh
Virial Ratio	2.00354769
Dispersion correction	-0.025060819	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.92678	3.62900	-1.29778
y	16.91428	-15.42909	1.48519
z	0.10952	-0.58140	-0.47187
μ [Debye]			5.15472

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.78194531	Eh
Final Single Point Energy	-1797.80700613
Nuclear Repulsion	3066.36080731	Eh
Dispersion correction	-0.025060819	Eh

Report data

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