foramsulfuron_CONF164_gas

Title:	foramsulfuron_CONF164_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428081
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20N6O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
foramsulfuron_CONF164_gas
S	-0.941449	1.260485	-1.324924
O	-1.523659	1.224903	-2.642065
O	-0.456061	2.501949	-0.755125
O	0.277274	0.880468	1.863740
O	-0.658855	-1.615539	-2.064083
O	-6.430143	-2.149452	1.310365
O	5.697872	-3.026656	-0.204013
O	4.305376	1.355222	0.439888
N	0.379245	0.247759	-1.259438
N	-1.014545	2.684016	2.329967
N	-5.072821	-1.561070	-0.441653
N	1.490302	-1.788289	-1.410719
N	3.589325	-2.404781	-0.810501
N	2.884402	-0.176036	-0.481877
C	-2.093516	0.534798	-0.184075
C	-1.967233	0.763198	1.181503
C	-3.127732	-0.218698	-0.702375
C	-4.070191	-0.790586	0.148226
C	-2.923850	0.199212	2.012984
C	-0.786683	1.465121	1.793961
C	-3.965351	-0.570192	1.520584
C	-2.120910	3.525213	1.933906
C	0.090041	3.376322	2.953037
C	0.319948	-1.074960	-1.613085
C	2.703866	-1.425097	-0.874255
C	-6.141061	-2.170320	0.142364
C	4.769770	-2.089967	-0.300169
C	4.073362	0.123707	0.030666
C	5.087747	-0.813658	0.147825
C	5.380321	-4.338716	-0.638820
C	3.248634	2.306131	0.379302
H	-3.190804	-0.365582	-1.772721
H	-2.855442	0.359532	3.081361
H	-4.683692	-0.994090	2.202860
H	-4.986322	-1.693201	-1.436503
H	-2.521520	4.047540	2.803443
H	-2.923989	2.941389	1.494882
H	-1.803420	4.267278	1.197528
H	0.652595	3.968840	2.225536
H	-0.294645	4.050739	3.717891
H	0.767465	2.669273	3.422219
H	1.424475	-2.759351	-1.675417
H	-6.740139	-2.707176	-0.611978
H	6.052651	-0.570476	0.564939
H	5.130500	-4.365481	-1.699849
H	4.547918	-4.761847	-0.075619
H	6.274710	-4.930459	-0.462214
H	2.398575	2.000154	0.988753
H	2.913886	2.476993	-0.644659
H	3.666668	3.228728	0.773199
H	1.214667	0.576588	-0.762643

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	C15	1.776349
S1	N9	1.665573
S1	O3	1.449657
S1	O2	1.440519
O4	C20	1.216015
O5	C24	1.205687
O6	C26	1.203424
O7	C30	1.418237
O7	C27	1.322122
O8	C31	1.422885
O8	C28	1.318303
N9	C24	1.370463
N9	H51	1.026091
N10	C22	1.445171
N10	C23	1.444858
N10	C20	1.350899
N11	C18	1.395303
N11	C26	1.361396
N11	H35	1.007307
N12	C24	1.385467
N12	C25	1.375660
N12	H42	1.008642
N13	C27	1.324008
N13	C25	1.322075
N14	C28	1.328974
N14	C25	1.321630
C15	C16	1.390294
C15	C17	1.380577
C16	C20	1.503828
C16	C19	1.387284
C17	C18	1.392410
C17	H32	1.082217
C18	C21	1.393891
C19	C21	1.385339
C19	H33	1.082502
C21	H34	1.077592
C22	H38	1.092572
C22	H36	1.090600
C22	H37	1.085600
C23	H39	1.093985
C23	H40	1.089873
C23	H41	1.085796
C26	H43	1.102788
C27	C29	1.389522
C28	C29	1.386130
C29	H44	1.078963
C30	H46	1.090472
C30	H45	1.090371
C30	H47	1.086868
C31	H49	1.090755
C31	H48	1.089795
C31	H50	1.086781

Total SCF energy

	Value	Units
Total Energy	-1913.34236180	Eh
Nuclear Repulsion	3489.47889711	Eh
Electronic Energy	-5402.82125891	Eh
One Electron Energy	-9560.99223226	Eh
Two Electron Energy	4158.17097335	Eh
Potential Energy	-3819.80120538	Eh
Kinetic Energy	1906.45884358	Eh
Virial Ratio	2.00361063
Dispersion correction	-0.030278081	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.47302	-3.95815	0.51487
y	7.82132	-7.85152	-0.03020
z	12.32181	-11.85843	0.46337
μ [Debye]			1.76233

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1913.3423618	Eh
Final Single Point Energy	-1913.37263988
Nuclear Repulsion	3489.47889711	Eh
Dispersion correction	-0.030278081	Eh

Report data

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