pyrazosulfuron_CONF23_gas

Title:	pyrazosulfuron_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426631
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_CONF23_gas
S	1.742553	-0.869863	1.510305
O	1.711918	0.334653	2.299840
O	2.189990	-2.115746	2.076974
O	2.207813	2.666558	-1.541836
O	0.738427	1.743963	-0.125355
O	0.641100	-2.779821	-0.468974
O	-3.086985	1.775964	1.753395
O	-5.691972	-0.521773	-1.326968
N	3.654335	-1.384602	-0.415676
N	0.196830	-1.037522	0.926975
N	4.266619	-0.869146	-1.471192
N	-1.428994	-1.884720	-0.500046
N	-2.237815	-0.038478	0.658489
N	-3.557753	-1.209037	-0.909193
C	2.692038	-0.567244	0.049758
C	2.684577	0.554252	-0.767072
C	3.701619	0.296226	-1.695307
C	4.063460	-2.703828	0.032274
C	1.768548	1.696379	-0.746275
C	-0.128045	-1.958679	-0.032757
C	1.400978	3.839736	-1.676485
C	-2.445934	-0.997105	-0.226870
C	1.611566	4.815039	-0.538245
C	-3.243827	0.801245	0.881171
C	-4.552921	-0.366474	-0.675120
C	-4.461003	0.686006	0.227684
C	-1.836187	1.908551	2.420761
C	-5.802643	-1.593328	-2.249729
H	4.026818	0.912710	-2.517298
H	-0.471900	-0.282774	1.117264
H	4.793067	-3.052376	-0.690353
H	3.211396	-3.375271	0.055677
H	4.517223	-2.658696	1.018173
H	0.348287	3.565271	-1.764680
H	1.715303	4.279836	-2.622218
H	2.662065	5.086903	-0.439309
H	1.048221	5.727764	-0.735502
H	1.266485	4.408573	0.410645
H	-5.279340	1.365652	0.408251
H	-1.947503	2.766293	3.078273
H	-1.604099	1.028496	3.022298
H	-1.020137	2.090220	1.722155
H	-6.804733	-1.520890	-2.663860
H	-5.070299	-1.513749	-3.053491
H	-5.679757	-2.561106	-1.762689
H	-1.651594	-2.576719	-1.199642

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	1.768134
S1	N10	1.660615
S1	O2	1.440543
S1	O3	1.439978
O4	C21	1.430196
O4	C19	1.329330
O5	C19	1.203726
O6	C20	1.206708
O7	C27	1.423886
O7	C24	1.317365
O8	C28	1.418438
O8	C25	1.321537
N9	C18	1.452033
N9	C15	1.345629
N9	N11	1.324651
N10	C20	1.369365
N10	H30	1.026184
N11	C17	1.314361
N12	C20	1.384304
N12	C22	1.377190
N12	H46	1.008885
N13	C24	1.329204
N13	C22	1.321416
N14	C25	1.324788
N14	C22	1.321598
C15	C16	1.387451
C16	C19	1.464239
C16	C17	1.400918
C17	H29	1.077718
C18	H33	1.086248
C18	H32	1.085079
C18	H31	1.084436
C21	C23	1.513656
C21	H34	1.091452
C21	H35	1.089449
C23	H37	1.090566
C23	H36	1.089608
C23	H38	1.088434
C24	C26	1.386305
C25	C26	1.389683
C26	H39	1.078980
C27	H41	1.090967
C27	H42	1.089491
C27	H40	1.086478
C28	H45	1.090368
C28	H44	1.090272
C28	H43	1.086709

Total SCF energy

	Value	Units
Total Energy	-1797.78160166	Eh
Nuclear Repulsion	3079.21204103	Eh
Electronic Energy	-4876.99364269	Eh
One Electron Energy	-8586.95886563	Eh
Two Electron Energy	3709.96522294	Eh
Potential Energy	-3589.20689751	Eh
Kinetic Energy	1791.42529585	Eh
Virial Ratio	2.00354818
Dispersion correction	-0.025512604	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.11011	3.80538	-1.30473
y	13.23551	-12.34700	0.88852
z	-6.23947	5.06013	-1.17933
μ [Debye]			5.00844

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.78160166	Eh
Final Single Point Energy	-1797.80711427
Nuclear Repulsion	3079.21204103	Eh
Dispersion correction	-0.025512604	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License