cinosulfuron_CONF187_gas

Title:	cinosulfuron_CONF187_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426885
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_CONF187_gas
S	-2.112863	-1.382422	0.030290
O	-1.639950	1.313769	1.093967
O	-1.830373	-1.563746	1.437188
O	-2.687572	-2.454997	-0.742681
O	-0.265785	1.885475	3.830753
O	-1.309997	-0.508873	-2.729172
O	3.311201	-1.365918	1.503437
O	5.369400	-0.046164	-2.261499
N	-0.618424	-0.962648	-0.608803
N	0.894784	-0.367793	-2.279102
N	3.155486	-0.201296	-2.279363
N	2.036763	-0.855029	-0.310187
N	4.383859	-0.717766	-0.330011
C	-3.088411	0.065633	-0.246677
C	-2.745369	1.289198	0.342761
C	-4.201633	-0.045134	-1.062673
C	-3.552251	2.395659	0.094507
C	-1.186479	2.536950	1.641775
C	-5.006115	1.058075	-1.292088
C	-4.673523	2.269803	-0.712085
C	0.021870	2.266513	2.521842
C	-0.431048	-0.622019	-1.917051
C	2.065762	-0.480866	-1.589867
C	-0.882574	0.631277	3.986166
C	3.227797	-0.969623	0.257100
C	4.280706	-0.332838	-1.590335
C	2.116347	-1.684494	2.203395
C	6.621673	-0.168748	-1.599875
H	-4.428771	-0.994932	-1.524606
H	-3.318816	3.360284	0.522089
H	0.190754	-1.012186	0.011817
H	-1.968625	3.022040	2.236986
H	-0.904342	3.222322	0.832919
H	-5.875186	0.971282	-1.928280
H	-5.289420	3.141480	-0.889791
H	0.671321	1.538421	2.009951
H	0.588526	3.197329	2.599783
H	1.004584	-0.096674	-3.245834
H	-0.377412	-0.158249	3.421036
H	-0.835915	0.382179	5.045235
H	-1.931370	0.624545	3.678520
H	2.431708	-2.004708	3.191930
H	1.563156	-2.490839	1.720927
H	1.463054	-0.816897	2.300507
H	7.368324	0.113214	-2.336795
H	6.801322	-1.190575	-1.266611
H	6.687624	0.493835	-0.737194

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	1.767843
S1	N9	1.678689
S1	O3	1.446389
S1	O4	1.441593
O2	C18	1.414886
O2	C15	1.336737
O5	C24	1.406270
O5	C21	1.393264
O6	C22	1.202037
O7	C27	1.420953
O7	C25	1.310482
O8	C28	1.421605
O8	C26	1.310686
N9	C22	1.364790
N9	H31	1.020976
N10	C22	1.397692
N10	C23	1.363459
N10	H38	1.010016
N11	C26	1.325965
N11	C23	1.319493
N12	C23	1.333574
N12	C25	1.324201
N13	C26	1.321827
N13	C25	1.320837
C14	C15	1.400795
C14	C16	1.384696
C15	C17	1.391742
C16	C19	1.384519
C16	H29	1.080319
C17	C20	1.386968
C17	H30	1.080657
C18	C21	1.519132
C18	H33	1.097080
C18	H32	1.096057
C19	C20	1.383946
C19	H34	1.080536
C20	H35	1.082002
C21	H36	1.101788
C21	H37	1.092516
C24	H39	1.094492
C24	H41	1.093007
C24	H40	1.088969
C27	H43	1.090407
C27	H44	1.090388
C27	H42	1.085906
C28	H47	1.089763
C28	H46	1.089711
C28	H45	1.086297

Total SCF energy

	Value	Units
Total Energy	-1781.71850100	Eh
Nuclear Repulsion	3057.20103865	Eh
Electronic Energy	-4838.91953965	Eh
One Electron Energy	-8520.15056598	Eh
Two Electron Energy	3681.23102632	Eh
Potential Energy	-3557.07814909	Eh
Kinetic Energy	1775.35964809	Eh
Virial Ratio	2.00358173
Dispersion correction	-0.026271274	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.73227	-2.69882	1.03345
y	11.52462	-9.94988	1.57474
z	15.45660	-15.06674	0.38986
μ [Debye]			4.88912

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.718501	Eh
Final Single Point Energy	-1781.74477227
Nuclear Repulsion	3057.20103865	Eh
Dispersion correction	-0.026271274	Eh

Report data

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