cyclosulfamuron_CONF113_gas

Title:	cyclosulfamuron_CONF113_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428242
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_CONF113_gas
S	-1.624102	1.685811	0.187495
O	-4.044551	-1.459660	0.032207
O	-2.383037	1.985244	1.368116
O	-1.264072	2.718407	-0.756545
O	-0.858861	-0.815662	1.702450
O	5.849904	-0.046002	2.314513
O	3.609510	3.251822	-0.065014
N	-2.431735	0.461450	-0.548580
N	-0.136130	1.031040	0.577257
N	1.351180	-0.356131	1.698585
N	3.596783	-0.204415	2.003839
N	2.464937	1.468767	0.783711
C	-4.314828	-3.396464	-1.234996
C	-5.694382	-3.630173	-0.676132
C	-4.545148	-4.338486	-0.071032
C	-3.654999	-2.100260	-0.931671
C	-2.544215	-1.611085	-1.786873
C	-1.961352	-0.336011	-1.580481
C	-2.033623	-2.410042	-2.813328
C	-0.942276	0.094450	-2.432849
C	-1.002746	-1.993019	-3.628908
C	-0.469281	-0.727964	-3.435828
C	0.030907	-0.085891	1.351897
C	2.513494	0.342245	1.478444
C	4.732332	0.449859	1.814996
C	3.611524	2.117449	0.610049
C	4.813242	1.647547	1.112522
C	5.785809	-1.264289	3.039044
C	2.377161	3.754101	-0.561771
H	-4.112502	-3.864701	-2.186207
H	-6.142777	-2.819544	-0.118577
H	-6.377493	-4.188418	-1.302077
H	-4.413374	-5.394387	-0.265456
H	-4.196862	-4.007979	0.898409
H	-2.440493	-3.396663	-2.975591
H	-0.530393	1.086296	-2.330535
H	-3.121386	-0.007069	0.051265
H	-0.627660	-2.640095	-4.409143
H	0.323348	-0.368217	-4.078731
H	1.462626	-1.197452	2.244184
H	5.744246	2.174478	0.971999
H	6.805540	-1.473293	3.350949
H	5.418986	-2.084002	2.420689
H	5.146558	-1.179310	3.918193
H	1.656753	3.937539	0.236454
H	1.927697	3.082647	-1.294719
H	2.617892	4.696503	-1.045702
H	0.696883	1.585978	0.357538

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	1.671736
S1	N8	1.641078
S1	O4	1.444676
S1	O3	1.435099
O2	C16	1.221139
O5	C23	1.202971
O6	C28	1.418900
O6	C25	1.320743
O7	C29	1.420470
O7	C26	1.320044
N8	C18	1.386371
N8	H37	1.027104
N9	C23	1.369490
N9	H48	1.024765
N10	C23	1.391525
N10	C24	1.373741
N10	H40	1.008920
N11	C25	1.324087
N11	C24	1.322268
N12	C26	1.328762
N12	C24	1.324411
C13	C15	1.515013
C13	C14	1.506691
C13	C16	1.485774
C13	H30	1.079344
C14	C15	1.479389
C14	H32	1.081705
C14	H31	1.081224
C15	H34	1.081829
C15	H33	1.081708
C16	C17	1.484757
C17	C18	1.417089
C17	C19	1.397371
C18	C20	1.396547
C19	C21	1.379053
C19	H35	1.079488
C20	C22	1.380600
C20	H36	1.078830
C21	C22	1.386445
C21	H38	1.080816
C22	H39	1.082129
C25	C27	1.390853
C26	C27	1.384707
C27	H41	1.078968
C28	H43	1.090345
C28	H44	1.090306
C28	H42	1.086655
C29	H46	1.090908
C29	H45	1.090780
C29	H47	1.086399

Total SCF energy

	Value	Units
Total Energy	-1782.70827234	Eh
Nuclear Repulsion	3059.89052464	Eh
Electronic Energy	-4842.59879698	Eh
One Electron Energy	-8524.19345923	Eh
Two Electron Energy	3681.59466225	Eh
Potential Energy	-3558.91015363	Eh
Kinetic Energy	1776.20188129	Eh
Virial Ratio	2.00366309
Dispersion correction	-0.024730795	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.33616	1.61365	1.94981
y	-15.00121	13.34690	-1.65431
z	-5.98067	4.96748	-1.01319
μ [Debye]			6.99113

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.70827234	Eh
Final Single Point Energy	-1782.73300313
Nuclear Repulsion	3059.89052464	Eh
Dispersion correction	-0.024730795	Eh

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