cinosulfuron_CONF89_gas

Title:	cinosulfuron_CONF89_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426827
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_CONF89_gas
S	-2.230494	-1.514083	-0.197432
O	-1.745876	0.976360	1.287526
O	-1.972360	-1.978704	1.148519
O	-2.772090	-2.406780	-1.192453
O	0.937993	1.966872	1.323377
O	-1.343164	0.011348	-2.664704
O	2.996426	-1.770736	1.543087
O	5.283664	0.472680	-1.609203
N	-0.736193	-0.956031	-0.693602
N	0.836768	0.053115	-2.074606
N	3.085093	0.284912	-1.843491
N	1.860739	-0.896719	-0.216962
N	4.187955	-0.680660	0.010958
C	-3.248959	-0.069728	-0.162062
C	-2.918502	1.024615	0.646900
C	-4.415745	-0.078767	-0.906841
C	-3.808746	2.092340	0.714704
C	-1.321853	2.093575	2.035459
C	-5.291492	0.992010	-0.839099
C	-4.983607	2.065530	-0.022173
C	0.113362	1.890767	2.447533
C	-0.503037	-0.291831	-1.860633
C	1.959925	-0.196267	-1.346544
C	2.297992	2.013124	1.647822
C	3.001726	-1.102003	0.414379
C	4.160059	0.003045	-1.120589
C	1.753749	-2.259077	2.037377
C	6.486855	0.219450	-0.897626
H	-4.632194	-0.925157	-1.542574
H	-3.602410	2.950795	1.337961
H	0.046342	-1.098599	-0.051311
H	-1.940456	2.212451	2.932839
H	-1.397984	3.013935	1.445407
H	-6.202141	0.984852	-1.420704
H	-5.661930	2.905851	0.046170
H	0.358366	2.679067	3.175973
H	0.225060	0.930282	2.972726
H	0.991767	0.576721	-2.923910
H	2.544033	2.883476	2.270875
H	2.635501	1.117566	2.184549
H	2.859813	2.094338	0.718311
H	1.049919	-1.450508	2.240964
H	1.990020	-2.772653	2.964795
H	1.288044	-2.960684	1.345126
H	6.462559	0.652578	0.102248
H	7.273650	0.689562	-1.480657
H	6.684818	-0.848212	-0.806889

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	1.767677
S1	N9	1.670492
S1	O3	1.447097
S1	O4	1.442325
O2	C18	1.409741
O2	C15	1.337080
O5	C24	1.398929
O5	C21	1.396257
O6	C22	1.201774
O7	C27	1.423744
O7	C25	1.311950
O8	C28	1.420611
O8	C26	1.312170
N9	C22	1.362896
N9	H31	1.022362
N10	C22	1.399946
N10	C23	1.361524
N10	H38	1.009706
N11	C26	1.325741
N11	C23	1.320792
N12	C23	1.332826
N12	C25	1.320070
N13	C26	1.322357
N13	C25	1.321899
C14	C15	1.400431
C14	C16	1.384257
C15	C17	1.391822
C16	C19	1.384950
C16	H29	1.080455
C17	C20	1.387085
C17	H30	1.080726
C18	C21	1.506910
C18	H32	1.096400
C18	H33	1.095910
C19	C20	1.383693
C19	H34	1.080554
C20	H35	1.082096
C21	H36	1.100940
C21	H37	1.100380
C24	H39	1.098291
C24	H40	1.097275
C24	H41	1.089142
C27	H42	1.091150
C27	H44	1.090112
C27	H43	1.086135
C28	H45	1.089926
C28	H47	1.089644
C28	H46	1.086267

Total SCF energy

	Value	Units
Total Energy	-1781.72106307	Eh
Nuclear Repulsion	3117.89507328	Eh
Electronic Energy	-4899.61613635	Eh
One Electron Energy	-8641.99714613	Eh
Two Electron Energy	3742.38100978	Eh
Potential Energy	-3557.08810146	Eh
Kinetic Energy	1775.36703839	Eh
Virial Ratio	2.00357899
Dispersion correction	-0.027945863	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.98123	-8.73583	1.24540
y	13.14633	-11.34960	1.79673
z	15.71365	-14.02752	1.68613
μ [Debye]			7.01752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.72106307	Eh
Final Single Point Energy	-1781.74900893
Nuclear Repulsion	3117.89507328	Eh
Dispersion correction	-0.027945863	Eh

Report data

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