cyclosulfamuron_CONF108_gas

Title:	cyclosulfamuron_CONF108_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428244
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H19N5O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
cyclosulfamuron_CONF108_gas
S	-1.774561	2.034833	0.525452
O	-4.266008	-0.980524	-0.397810
O	-2.527032	2.099073	1.746245
O	-1.223156	3.223542	-0.082086
O	-1.434031	-0.891653	1.236216
O	3.658073	2.700982	0.338814
O	5.310433	-1.420100	1.697604
N	-2.725183	1.218687	-0.544323
N	-0.413438	1.074315	0.698510
N	0.819915	-0.802601	1.282536
N	2.227000	0.983572	0.797882
N	3.060807	-1.113013	1.488542
C	-3.238801	-3.001351	-0.999958
C	-4.469645	-3.852332	-0.780158
C	-3.517558	-3.654436	0.332571
C	-3.413860	-1.531843	-1.068467
C	-2.521232	-0.746868	-1.964144
C	-2.208354	0.598000	-1.687369
C	-2.013239	-1.325091	-3.126356
C	-1.378992	1.302903	-2.556001
C	-1.199202	-0.619040	-3.991849
C	-0.876226	0.695253	-3.692352
C	-0.433969	-0.235812	1.084618
C	2.085242	-0.275243	1.182310
C	3.468200	1.450701	0.715354
C	4.292179	-0.633031	1.400965
C	4.574500	0.671360	1.010333
C	2.526998	3.508980	0.042903
C	5.040650	-2.750603	2.109838
H	-2.436635	-3.435843	-1.579755
H	-5.416887	-3.331397	-0.738140
H	-4.497819	-4.808485	-1.285420
H	-2.864048	-4.469853	0.611404
H	-3.797724	-2.995993	1.142936
H	-2.278580	-2.344599	-3.372069
H	-1.152485	2.339842	-2.356181
H	-3.474302	0.695752	-0.090726
H	-0.826294	-1.086695	-4.892510
H	-0.243033	1.264676	-4.359835
H	0.788863	-1.769359	1.568812
H	5.582370	1.050948	0.944694
H	2.925711	4.479561	-0.238265
H	1.872615	3.629710	0.907140
H	1.944235	3.107578	-0.787152
H	6.010827	-3.197172	2.310324
H	4.531993	-3.320105	1.331545
H	4.433215	-2.778928	3.014764
H	0.500698	1.520225	0.574498

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	N9	1.674873
S1	N8	1.647481
S1	O4	1.444361
S1	O3	1.435505
O2	C16	1.216507
O5	C23	1.205501
O6	C28	1.421181
O6	C25	1.319483
O7	C29	1.418788
O7	C26	1.320725
N8	C18	1.399614
N8	H37	1.019995
N9	C23	1.365992
N9	H48	1.024626
N10	C23	1.390197
N10	C24	1.374483
N10	H40	1.008731
N11	C25	1.328758
N11	C24	1.323819
N12	C26	1.324511
N12	C24	1.321879
C13	C14	1.512434
C13	C15	1.509920
C13	C16	1.481483
C13	H30	1.080934
C14	C15	1.477768
C14	H31	1.081853
C14	H32	1.081810
C15	H33	1.081540
C15	H34	1.081079
C16	C17	1.488357
C17	C18	1.408250
C17	C19	1.393964
C18	C20	1.392570
C19	C21	1.382115
C19	H35	1.081747
C20	C22	1.383223
C20	H36	1.080035
C21	C22	1.386138
C21	H38	1.081181
C22	H39	1.081993
C25	C27	1.385022
C26	C27	1.390588
C27	H41	1.078980
C28	H44	1.090746
C28	H43	1.090733
C28	H42	1.086303
C29	H46	1.090323
C29	H47	1.090262
C29	H45	1.086675

Total SCF energy

	Value	Units
Total Energy	-1782.70865557	Eh
Nuclear Repulsion	3127.46054481	Eh
Electronic Energy	-4910.16920038	Eh
One Electron Energy	-8659.27635548	Eh
Two Electron Energy	3749.10715510	Eh
Potential Energy	-3558.91413394	Eh
Kinetic Energy	1776.20547837	Eh
Virial Ratio	2.00366128
Dispersion correction	-0.026516453	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.14986	-1.78909	2.36077
y	-15.30636	13.53784	-1.76853
z	-6.35735	5.24303	-1.11433
μ [Debye]			8.01480

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.70865557	Eh
Final Single Point Energy	-1782.73517202
Nuclear Repulsion	3127.46054481	Eh
Dispersion correction	-0.026516453	Eh

Report data

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