metazosulfuron_CONF30_water

Title:	metazosulfuron_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429923
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_CONF30_water
Cl	-4.087475	1.729379	-2.183429
S	-1.306091	-1.346814	1.447343
O	-2.181051	2.746631	0.262651
O	0.551206	2.508539	0.097334
O	-1.774829	-2.639795	1.889857
O	-1.150392	-0.268992	2.401536
O	-0.523823	-2.838679	-0.939799
O	3.791482	0.660054	1.982604
O	5.915517	-0.872626	-1.847884
N	-3.399175	-1.469077	-0.375342
N	-4.091497	-0.716287	-1.213099
N	0.179433	-1.488567	0.737924
N	-0.277446	1.459376	-0.213601
N	1.608178	-2.105019	-0.989785
N	2.681790	-0.708025	0.523814
N	3.757586	-1.500309	-1.421547
C	-2.378485	-0.777612	0.170967
C	-2.414750	0.503858	-0.345675
C	-1.366682	3.930594	0.352359
C	-1.532628	1.634523	-0.076392
C	-0.029505	3.513056	0.915379
C	-3.515283	0.463690	-1.202728
C	-2.086633	4.926842	1.222519
C	-3.831287	-2.840715	-0.160398
C	0.364161	-2.187660	-0.424662
C	2.729939	-1.399794	-0.599951
C	3.782913	-0.045197	0.865029
C	4.847061	-0.830017	-1.070283
C	4.929261	-0.069582	0.089936
C	2.609200	0.704973	2.780503
C	5.866730	-1.629152	-3.055624
H	-1.234948	4.327477	-0.658678
H	-0.146066	3.147768	1.942627
H	0.671436	4.346677	0.918635
H	-3.067514	5.166698	0.813239
H	-1.512017	5.851359	1.268875
H	-2.212942	4.552080	2.238660
H	-4.269437	-2.957011	0.826776
H	-3.004043	-3.530017	-0.284595
H	-4.584667	-3.053882	-0.910240
H	0.937763	-0.866425	1.057497
H	1.703549	-2.620774	-1.855876
H	5.824026	0.468983	0.365903
H	2.861884	1.314777	3.643503
H	2.311452	-0.287037	3.119790
H	1.783878	1.172651	2.244086
H	5.102383	-1.253859	-3.735393
H	5.692127	-2.687066	-2.862289
H	6.843487	-1.507732	-3.515760

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	1.700337
S2	O5	1.444761
S2	O6	1.447904
S2	C17	1.761578
S2	N12	1.652317
O3	C19	1.439796
O3	C20	1.331235
O4	C21	1.419675
O4	N13	1.372621
O7	C25	1.215610
O8	C30	1.427043
O8	C27	1.321524
O9	C28	1.322149
O9	C31	1.425955
N10	C24	1.454068
N10	N11	1.322059
N10	C17	1.348475
N11	C22	1.313193
N12	H41	1.031626
N12	C25	1.369110
N13	C20	1.274749
N14	C26	1.381181
N14	C25	1.368858
N14	H42	1.012528
N15	C27	1.329752
N15	C26	1.320496
N16	C28	1.326512
N16	C26	1.319538
C17	C18	1.382172
C18	C20	1.459128
C18	C22	1.395466
C19	C21	1.509759
C19	C23	1.505994
C19	H32	1.094105
C21	H34	1.089152
C21	H33	1.096476
C23	H36	1.089525
C23	H35	1.089573
C23	H37	1.090387
C24	H38	1.086284
C24	H40	1.084105
C24	H39	1.083926
C27	C29	1.384008
C28	C29	1.389650
C29	H43	1.080192
C30	H44	1.086499
C30	H46	1.089781
C30	H45	1.089887
C31	H49	1.086518
C31	H47	1.089567
C31	H48	1.089517

Solvation input


CPCM Dielectric	-0.04790861Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2350.80598739	Eh
Nuclear Repulsion	3815.61786597	Eh
Electronic Energy	-6166.42385336	Eh
One Electron Energy	-10819.55099656	Eh
Two Electron Energy	4653.12714320	Eh
Potential Energy	-4694.16599323	Eh
Kinetic Energy	2343.36000583	Eh
Virial Ratio	2.00317748
Dispersion correction	-0.029954866	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.34071	-16.31934	2.02137
y	8.60784	-6.83086	1.77698
z	7.67641	-7.73731	-0.06090
μ [Debye]			6.84274

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2350.80598739	Eh
Final Single Point Energy	-2350.83594226
CPCM Dielectric	-0.04790861	Eh
Nuclear Repulsion	3815.61786597	Eh
Dispersion correction	-0.029954866	Eh

Report data

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