metazosulfuron_CONF32_gas

Title:	metazosulfuron_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429989
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18ClN7O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
metazosulfuron_CONF32_gas
Cl	-4.284851	2.089824	0.925489
S	-1.070718	-1.709866	-1.499851
O	-1.989157	2.661286	-1.173293
O	0.711508	2.323668	-0.784882
O	-0.684892	-0.870537	-2.608591
O	-1.533201	-3.058474	-1.702355
O	-0.742793	-2.691590	1.283724
O	5.383003	-0.309149	2.924264
O	4.030255	0.356196	-1.467914
N	-3.417392	-1.407153	-0.058074
N	-4.207705	-0.498643	0.487428
N	0.258073	-1.706475	-0.506639
N	-0.188488	1.344005	-0.446963
N	1.349955	-1.890204	1.533268
N	3.363917	-1.105099	2.225024
N	2.676682	-0.758141	-0.005620
C	-2.306183	-0.849609	-0.577764
C	-2.382063	0.512465	-0.351181
C	-1.124743	3.792796	-1.249779
C	-1.422116	1.557960	-0.678726
C	0.229861	3.282284	-1.702714
C	-3.602607	0.653111	0.319808
C	-1.091318	4.533033	0.074009
C	-3.841204	-2.795300	-0.022981
C	0.210558	-2.139213	0.791145
C	2.510536	-1.216781	1.222509
C	4.487988	-0.455734	1.962763
C	3.809200	-0.109856	-0.254555
C	4.780443	0.082535	0.715525
C	5.101165	-0.863974	4.198952
C	3.053241	0.135080	-2.476354
H	-1.553012	4.434074	-2.023080
H	0.972202	4.080781	-1.730048
H	0.149122	2.848102	-2.707365
H	-2.100262	4.793474	0.390573
H	-0.523141	5.457992	-0.030518
H	-0.627110	3.943397	0.864031
H	-3.062802	-3.416362	0.406832
H	-4.082553	-3.151258	-1.020893
H	-4.728432	-2.825235	0.600038
H	1.042298	-1.100705	-0.775414
H	1.291961	-2.205729	2.489742
H	5.701462	0.607227	0.514076
H	4.983137	-1.946953	4.151890
H	4.199471	-0.435421	4.637403
H	5.958116	-0.619948	4.821008
H	3.458373	0.586235	-3.378099
H	2.103882	0.608945	-2.230409
H	2.887573	-0.928424	-2.653585

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.701896
S2	O6	1.440015
S2	O5	1.443135
S2	C17	1.765407
S2	N12	1.658966
O3	C20	1.335463
O3	C19	1.425965
O4	C21	1.411858
O4	N13	1.372560
O7	C25	1.206910
O8	C27	1.321750
O8	C30	1.418483
O9	C28	1.318450
O9	C31	1.421408
N10	C24	1.451827
N10	N11	1.321952
N10	C17	1.347486
N11	C22	1.311784
N12	C25	1.368855
N12	H41	1.026745
N13	C20	1.273314
N14	C25	1.382381
N14	C26	1.377323
N14	H42	1.008842
N15	C27	1.324383
N15	C26	1.321275
N16	C26	1.321460
N16	C28	1.328472
C17	C18	1.382875
C18	C22	1.399905
C18	C20	1.456655
C19	H32	1.092083
C19	C23	1.517064
C19	C21	1.516814
C21	H33	1.090603
C21	H34	1.097432
C23	H36	1.090550
C23	H37	1.089630
C23	H35	1.089041
C24	H38	1.084604
C24	H40	1.084538
C24	H39	1.086639
C27	C29	1.389556
C28	C29	1.386139
C29	H43	1.078962
C30	H45	1.090389
C30	H44	1.090408
C30	H46	1.086677
C31	H48	1.089183
C31	H47	1.086654
C31	H49	1.090824

Total SCF energy

	Value	Units
Total Energy	-2350.77880856	Eh
Nuclear Repulsion	3842.98217303	Eh
Electronic Energy	-6193.76098159	Eh
One Electron Energy	-10873.26542570	Eh
Two Electron Energy	4679.50444411	Eh
Potential Energy	-4694.24783573	Eh
Kinetic Energy	2343.46902717	Eh
Virial Ratio	2.00311921
Dispersion correction	-0.030797564	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.55659	-19.11248	1.44411
y	7.45806	-6.05046	1.40761
z	0.96564	-0.59563	0.37000
μ [Debye]			5.21143

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2350.77880856	Eh
Final Single Point Energy	-2350.80960612
Nuclear Repulsion	3842.98217303	Eh
Dispersion correction	-0.030797564	Eh

Report data

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