metazosulfuron_CONF55_gas

Title:	metazosulfuron_CONF55_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429982
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_CONF55_gas
Cl	-3.525761	0.677596	3.019967
S	-1.546710	-0.740582	-1.943522
O	-1.875073	2.564185	0.952132
O	0.809215	2.198749	0.566535
O	-1.416306	0.614172	-2.425835
O	-2.174112	-1.766194	-2.734737
O	-0.535814	-3.099886	-0.455378
O	3.400861	1.610918	-1.847107
O	5.761938	-1.142248	1.049889
N	-3.346737	-1.532339	0.012009
N	-3.849395	-1.178713	1.182183
N	0.004474	-1.180711	-1.554127
N	-0.069455	1.144911	0.476067
N	1.576861	-2.326597	-0.288559
N	2.471996	-0.339795	-1.104741
N	3.667434	-1.738833	0.372469
C	-2.380004	-0.682767	-0.388654
C	-2.246421	0.283170	0.589948
C	-1.016979	3.704937	0.960967
C	-1.303108	1.394862	0.663746
C	0.362021	3.250805	1.389967
C	-3.201883	-0.094507	1.538643
C	-1.618754	4.734295	1.888065
C	-3.870477	-2.724215	-0.630479
C	0.277266	-2.259722	-0.754302
C	2.610125	-1.416422	-0.351407
C	3.485060	0.519556	-1.113002
C	4.673982	-0.878369	0.346468
C	4.645823	0.300651	-0.387698
C	2.224952	1.839522	-2.611772
C	5.802999	-2.341700	1.805681
H	-0.966783	4.098606	-0.060353
H	0.344224	2.935850	2.442066
H	1.089814	4.055888	1.285636
H	-1.670058	4.362343	2.911679
H	-2.626590	5.000330	1.572311
H	-1.017142	5.643247	1.882602
H	-4.412040	-2.470267	-1.537494
H	-4.547071	-3.180925	0.083396
H	-3.063388	-3.408806	-0.868448
H	0.722298	-0.445625	-1.600720
H	1.755172	-3.119235	0.309566
H	5.471700	0.994935	-0.398800
H	2.053685	1.044812	-3.339202
H	2.399052	2.772507	-3.140999
H	1.343807	1.944677	-1.980996
H	5.707823	-3.223817	1.171948
H	5.017471	-2.371173	2.561251
H	6.774650	-2.348240	2.292452

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	1.701576
S2	O6	1.439283
S2	N12	1.658769
S2	C17	1.765031
S2	O5	1.443949
O3	C19	1.427487
O3	C20	1.333277
O4	C21	1.408845
O4	N13	1.375071
O7	C25	1.206785
O8	C27	1.317980
O8	C30	1.421174
O9	C31	1.418306
O9	C28	1.322150
N10	C17	1.347915
N10	N11	1.321750
N10	C24	1.451779
N11	C22	1.312188
N12	C25	1.370547
N12	H41	1.028491
N13	C20	1.272635
N14	C25	1.382149
N14	H42	1.008872
N14	C26	1.378406
N15	C26	1.321256
N15	C27	1.328477
N16	C28	1.324467
N16	C26	1.321305
C17	C18	1.381499
C18	C20	1.459844
C18	C22	1.398417
C19	C23	1.510371
C19	H32	1.095714
C19	C21	1.513908
C21	H33	1.098374
C21	H34	1.090287
C23	H35	1.090305
C23	H37	1.090028
C23	H36	1.089132
C24	H38	1.086488
C24	H40	1.084752
C24	H39	1.084427
C27	C29	1.386130
C28	C29	1.389201
C29	H43	1.078993
C30	H45	1.086671
C30	H46	1.088739
C30	H44	1.090894
C31	H49	1.086782
C31	H48	1.090325
C31	H47	1.090324

Total SCF energy

	Value	Units
Total Energy	-2350.77972596	Eh
Nuclear Repulsion	3855.61591715	Eh
Electronic Energy	-6206.39564312	Eh
One Electron Energy	-10898.54420364	Eh
Two Electron Energy	4692.14856052	Eh
Potential Energy	-4694.24877992	Eh
Kinetic Energy	2343.46905396	Eh
Virial Ratio	2.00311959
Dispersion correction	-0.030774515	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.95639	-16.44181	1.51458
y	10.75149	-9.49868	1.25281
z	-0.47273	1.36612	0.89339
μ [Debye]			5.48794

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2350.77972596	Eh
Final Single Point Energy	-2350.81050048
Nuclear Repulsion	3855.61591715	Eh
Dispersion correction	-0.030774515	Eh

Report data

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