cinosulfuron_CONF45_gas

Title:	cinosulfuron_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426842
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H19N5O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
cinosulfuron_CONF45_gas
S	-2.309790	-1.549981	-0.282590
O	-1.328208	1.038138	0.789102
O	-1.992937	-1.957108	1.070122
O	-3.046144	-2.424708	-1.161162
O	1.130748	0.738632	2.184165
O	-1.470353	-0.152773	-2.839687
O	2.909355	-1.806572	1.375027
O	4.979602	1.046607	-1.411061
N	-0.809245	-1.218737	-0.936422
N	0.715363	-0.082266	-2.271599
N	2.877336	0.490934	-1.855483
N	1.765794	-1.003717	-0.415937
N	3.983219	-0.385297	0.041876
C	-3.153757	0.007874	-0.251341
C	-2.599058	1.131850	0.373302
C	-4.433503	0.049501	-0.777554
C	-3.378124	2.278546	0.491569
C	-0.710169	2.161930	1.374735
C	-5.198049	1.198928	-0.664081
C	-4.667174	2.301505	-0.020226
C	0.778362	1.896325	1.493673
C	-0.610140	-0.480822	-2.066721
C	1.822774	-0.209583	-1.481216
C	0.807068	0.740850	3.548845
C	2.869461	-1.045735	0.313208
C	3.924499	0.353744	-1.050795
C	1.749827	-2.558212	1.719702
C	6.144710	0.966411	-0.602297
H	-4.828079	-0.822445	-1.278977
H	-2.995510	3.163005	0.980366
H	-0.006809	-1.361077	-0.315270
H	-1.164685	2.381639	2.348248
H	-0.831482	3.054417	0.748862
H	-6.196706	1.227399	-1.075520
H	-5.255024	3.203713	0.084495
H	1.205654	1.805186	0.492631
H	1.226845	2.791895	1.951467
H	0.843494	0.499687	-3.086568
H	1.174837	1.641191	4.058006
H	-0.269673	0.655684	3.730827
H	1.291882	-0.123829	3.999230
H	0.888786	-1.916169	1.900096
H	2.007900	-3.087203	2.632792
H	1.498258	-3.282912	0.944672
H	6.528661	-0.052020	-0.548583
H	5.955989	1.318148	0.411824
H	6.877177	1.609076	-1.082826

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	C14	1.772052
S1	N9	1.669986
S1	O3	1.447749
S1	O4	1.441962
O2	C18	1.409910
O2	C15	1.340422
O5	C24	1.402542
O5	C21	1.393272
O6	C22	1.202106
O7	C27	1.424173
O7	C25	1.306876
O8	C28	1.420566
O8	C26	1.312666
N9	C22	1.364455
N9	H31	1.024692
N10	C22	1.399207
N10	C23	1.366482
N10	H38	1.009585
N11	C26	1.327740
N11	C23	1.320190
N12	C23	1.329930
N12	C25	1.323442
N13	C25	1.322973
N13	C26	1.320439
C14	C15	1.400426
C14	C16	1.384335
C15	C17	1.391346
C16	C19	1.385131
C16	H29	1.080465
C17	C20	1.387123
C17	H30	1.080548
C18	C21	1.516712
C18	H33	1.096798
C18	H32	1.096624
C19	C20	1.382770
C19	H34	1.080467
C20	H35	1.081903
C21	H37	1.101253
C21	H36	1.092232
C24	H39	1.097776
C24	H40	1.095327
C24	H41	1.088835
C27	H44	1.090481
C27	H42	1.089106
C27	H43	1.086355
C28	H46	1.089851
C28	H45	1.089727
C28	H47	1.086478

Total SCF energy

	Value	Units
Total Energy	-1781.71807905	Eh
Nuclear Repulsion	3151.93306771	Eh
Electronic Energy	-4933.65114675	Eh
One Electron Energy	-8710.12520169	Eh
Two Electron Energy	3776.47405494	Eh
Potential Energy	-3557.07664258	Eh
Kinetic Energy	1775.35856353	Eh
Virial Ratio	2.00358210
Dispersion correction	-0.028805978	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.91750	-6.79251	1.12499
y	12.69660	-10.61749	2.07911
z	17.53176	-15.98812	1.54364
μ [Debye]			7.17629

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71807905	Eh
Final Single Point Energy	-1781.74688503
Nuclear Repulsion	3151.93306771	Eh
Dispersion correction	-0.028805978	Eh

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