cinosulfuron_CONF19_gas

Title:	cinosulfuron_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426884
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_CONF19_gas
S	-1.968797	-0.796100	-1.072053
O	-0.708993	1.496940	0.282829
O	-2.871913	-1.887223	-1.335766
O	-1.515345	0.055679	-2.153809
O	-2.189666	3.473747	-1.206004
O	-1.423480	-2.515262	1.341324
O	3.440404	0.171138	-1.630944
O	5.207342	-1.732024	2.037403
N	-0.537608	-1.386183	-0.430146
N	0.816634	-2.254116	1.254338
N	3.039132	-2.007410	1.655585
N	2.082390	-1.021877	-0.256594
N	4.374798	-0.743391	0.170537
C	-2.647354	0.172368	0.242365
C	-1.963796	1.288416	0.727873
C	-3.890526	-0.184028	0.746291
C	-2.565814	2.058286	1.716876
C	-0.267080	2.810997	-0.009432
C	-4.482321	0.593164	1.723881
C	-3.815260	1.712892	2.199858
C	-0.811329	3.300776	-1.331305
C	-0.475951	-2.077947	0.746396
C	2.017308	-1.740529	0.864259
C	-2.874974	3.481053	-2.428770
C	3.282803	-0.551206	-0.547111
C	4.187083	-1.479572	1.253547
C	2.314499	0.390527	-2.471730
C	6.476537	-1.197059	1.687618
H	-4.385095	-1.067842	0.370081
H	-2.060696	2.924323	2.121231
H	0.328225	-0.975744	-0.787261
H	0.821211	2.751258	-0.060330
H	-0.515029	3.513198	0.792118
H	-5.450929	0.321112	2.118528
H	-4.267385	2.323463	2.970288
H	-0.303695	4.243480	-1.592322
H	-0.564922	2.571302	-2.113551
H	0.845671	-2.778522	2.117006
H	-2.571463	4.317094	-3.071588
H	-2.727612	2.547308	-2.981614
H	-3.935931	3.588957	-2.209048
H	2.676204	1.006772	-3.289618
H	1.510552	0.913322	-1.952224
H	1.919211	-0.543577	-2.871706
H	7.156228	-1.528540	2.467570
H	6.458573	-0.107866	1.654613
H	6.817152	-1.567566	0.721087

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	1.768068
S1	N9	1.675871
S1	O4	1.449601
S1	O3	1.440733
O2	C18	1.416845
O2	C15	1.347619
O5	C24	1.401734
O5	C21	1.394788
O6	C22	1.201247
O7	C27	1.422222
O7	C25	1.311988
O8	C28	1.421053
O8	C26	1.311141
N9	C22	1.366232
N9	H31	1.022574
N10	C22	1.399934
N10	C23	1.362920
N10	H38	1.009971
N11	C26	1.325911
N11	C23	1.319677
N12	C23	1.333045
N12	C25	1.321712
N13	C26	1.322917
N13	C25	1.320760
C14	C15	1.395899
C14	C16	1.387961
C15	C17	1.390414
C16	C19	1.382003
C16	H29	1.080398
C17	C20	1.383360
C17	H30	1.081049
C18	C21	1.511105
C18	H33	1.094097
C18	H32	1.091117
C19	C20	1.387557
C19	H34	1.080722
C20	H35	1.082024
C21	H36	1.102049
C21	H37	1.097614
C24	H39	1.097405
C24	H40	1.095094
C24	H41	1.088830
C27	H43	1.090657
C27	H44	1.090314
C27	H42	1.086061
C28	H46	1.089841
C28	H47	1.089714
C28	H45	1.086363

Total SCF energy

	Value	Units
Total Energy	-1781.71789903	Eh
Nuclear Repulsion	3092.73097644	Eh
Electronic Energy	-4874.44887547	Eh
One Electron Energy	-8591.86585713	Eh
Two Electron Energy	3717.41698166	Eh
Potential Energy	-3557.08573869	Eh
Kinetic Energy	1775.36783966	Eh
Virial Ratio	2.00357676
Dispersion correction	-0.027262931	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.39088	0.11472	1.50560
y	21.84248	-19.89082	1.95166
z	-5.78297	6.03879	0.25582
μ [Debye]			6.29898

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71789903	Eh
Final Single Point Energy	-1781.74516196
Nuclear Repulsion	3092.73097644	Eh
Dispersion correction	-0.027262931	Eh

Report data

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