cinosulfuron_CONF422_gas

Title:	cinosulfuron_CONF422_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426845
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_CONF422_gas
S	-2.230935	-1.544483	-0.083979
O	-1.725219	1.054318	1.179850
O	-1.965161	-1.832501	1.307903
O	-2.808806	-2.543594	-0.947707
O	0.424815	2.823981	3.467965
O	-1.348066	-0.509291	-2.780974
O	3.063338	-1.468144	1.634102
O	5.311366	-0.082845	-2.000455
N	-0.726308	-1.095868	-0.669760
N	0.840118	-0.391291	-2.240685
N	3.101374	-0.228526	-2.129426
N	1.888473	-0.926468	-0.234245
N	4.231602	-0.783534	-0.129941
C	-3.195333	-0.071233	-0.242789
C	-2.855819	1.087085	0.466981
C	-4.319857	-0.107493	-1.049732
C	-3.688568	2.196921	0.368877
C	-1.346441	2.177131	1.945644
C	-5.142280	1.002857	-1.143179
C	-4.822681	2.143942	-0.428162
C	-0.050235	1.796356	2.650032
C	-0.499570	-0.667792	-1.944891
C	1.978658	-0.523851	-1.502457
C	1.114388	3.840009	2.791993
C	3.047558	-1.049874	0.392568
C	4.190519	-0.375366	-1.386802
C	1.833938	-1.832409	2.251243
C	6.531931	-0.234633	-1.288315
H	-4.545897	-1.006779	-1.604227
H	-3.464999	3.107468	0.906762
H	0.061441	-1.149009	-0.021509
H	-2.113620	2.425670	2.687311
H	-1.203936	3.052156	1.300037
H	-6.020671	0.974347	-1.771859
H	-5.458444	3.017214	-0.490979
H	-0.239501	0.932707	3.291668
H	0.695380	1.494070	1.898922
H	0.990328	-0.084142	-3.191025
H	1.943691	3.444675	2.192232
H	0.473953	4.433252	2.128397
H	1.527448	4.511352	3.543288
H	1.149434	-0.987207	2.325418
H	2.097116	-2.168603	3.249740
H	1.335337	-2.641702	1.717198
H	7.312951	0.052595	-1.986674
H	6.685396	-1.265303	-0.969272
H	6.568903	0.409375	-0.409992

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	1.767979
S1	N9	1.675797
S1	O3	1.446003
S1	O4	1.441591
O2	C18	1.410894
O2	C15	1.336979
O5	C24	1.401700
O5	C21	1.396675
O6	C22	1.201708
O7	C27	1.423017
O7	C25	1.310193
O8	C28	1.421254
O8	C26	1.310892
N9	C22	1.364045
N9	H31	1.021568
N10	C22	1.399540
N10	C23	1.363388
N10	H38	1.009975
N11	C26	1.326382
N11	C23	1.319393
N12	C23	1.333640
N12	C25	1.323481
N13	C26	1.322115
N13	C25	1.321330
C14	C15	1.400266
C14	C16	1.384567
C15	C17	1.390982
C16	C19	1.384915
C16	H29	1.080405
C17	C20	1.387188
C17	H30	1.080925
C18	C21	1.523582
C18	H33	1.096715
C18	H32	1.095630
C19	C20	1.384004
C19	H34	1.080566
C20	H35	1.082009
C21	H37	1.100675
C21	H36	1.092432
C24	H39	1.097153
C24	H40	1.096565
C24	H41	1.088928
C27	H44	1.090304
C27	H42	1.090144
C27	H43	1.085949
C28	H46	1.089780
C28	H47	1.089754
C28	H45	1.086369

Total SCF energy

	Value	Units
Total Energy	-1781.71830450	Eh
Nuclear Repulsion	3032.25478290	Eh
Electronic Energy	-4813.97308739	Eh
One Electron Energy	-8470.16049939	Eh
Two Electron Energy	3656.18741200	Eh
Potential Energy	-3557.07165800	Eh
Kinetic Energy	1775.35335350	Eh
Virial Ratio	2.00358517
Dispersion correction	-0.024777027	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.63496	-6.42020	1.21476
y	17.69861	-15.79693	1.90168
z	14.36277	-13.73161	0.63115
μ [Debye]			5.95582

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.7183045	Eh
Final Single Point Energy	-1781.74308152
Nuclear Repulsion	3032.2547829	Eh
Dispersion correction	-0.024777027	Eh

Report data

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