ethoxisulfuron_CONF1285_gas

Title:	ethoxisulfuron_CONF1285_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427813
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18N4O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
ethoxisulfuron_CONF1285_gas
S	2.184474	1.482771	0.265106
O	2.456560	0.827455	-1.188412
O	0.776928	-1.152144	-1.712382
O	3.237670	1.111292	1.159562
O	1.850714	2.844457	-0.041704
O	-3.012404	2.949047	-0.001975
O	-5.299386	-0.653206	1.828717
O	1.441890	-1.248238	1.479995
N	0.750924	0.812327	0.748186
N	-0.758528	-0.763931	1.528522
N	-1.869028	1.124431	0.752947
N	-3.024660	-0.709428	1.684941
C	2.962302	-0.455216	-1.295480
C	2.074214	-1.487589	-1.608865
C	4.314646	-0.684165	-1.163356
C	2.587727	-2.766009	-1.788198
C	4.817375	-1.964778	-1.344131
C	3.950740	-2.996281	-1.653667
C	-0.155057	-2.147334	-2.081416
C	0.573063	-0.451836	1.257645
C	-1.926584	-0.074697	1.311373
C	-1.503138	-1.489287	-2.257427
C	-3.022973	1.752931	0.552232
C	-4.166884	-0.070780	1.479113
C	-4.240265	1.193187	0.904078
C	-1.766260	3.521821	-0.378444
C	-5.245734	-1.948161	2.405919
H	4.971701	0.140051	-0.923033
H	1.936796	-3.596247	-2.023190
H	5.877139	-2.148533	-1.238446
H	4.329696	-3.999688	-1.793505
H	-0.203669	-2.926629	-1.311878
H	0.150718	-2.628796	-3.017393
H	-0.098783	1.345017	0.525492
H	-0.879997	-1.674204	1.946115
H	-1.475048	-0.737186	-3.044257
H	-2.244960	-2.238022	-2.532993
H	-1.838647	-1.010384	-1.339559
H	-5.178116	1.701514	0.742282
H	-1.256498	2.923860	-1.134880
H	-2.006220	4.494972	-0.796817
H	-1.100828	3.654526	0.475077
H	-4.673277	-1.955318	3.333611
H	-6.277400	-2.218606	2.613791
H	-4.809416	-2.677341	1.722683

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	1.654668
S1	O2	1.617462
S1	O5	1.435171
S1	O4	1.430828
O2	C13	1.382926
O3	C19	1.412510
O3	C14	1.343946
O6	C26	1.422207
O6	C23	1.318314
O7	C27	1.418784
O7	C24	1.320607
O8	C20	1.199398
N9	C20	1.374515
N9	H34	1.027304
N10	C20	1.394243
N10	C21	1.373518
N10	H35	1.008829
N11	C23	1.329243
N11	C21	1.324032
N12	C24	1.324731
N12	C21	1.322198
C13	C14	1.397392
C13	C15	1.377936
C14	C16	1.389321
C15	C17	1.387583
C15	H28	1.081114
C16	C18	1.388859
C16	H29	1.080846
C17	C18	1.382341
C17	H30	1.080757
C18	H31	1.081660
C19	C22	1.510407
C19	H32	1.096290
C19	H33	1.096064
C22	H37	1.089422
C22	H36	1.088828
C22	H38	1.088300
C23	C25	1.385247
C24	C25	1.390562
C25	H39	1.078953
C26	H40	1.090692
C26	H42	1.090371
C26	H41	1.086112
C27	H45	1.090362
C27	H43	1.090124
C27	H44	1.086594

Total SCF energy

	Value	Units
Total Energy	-1726.36801321	Eh
Nuclear Repulsion	2921.23233129	Eh
Electronic Energy	-4647.60034450	Eh
One Electron Energy	-8174.11694299	Eh
Two Electron Energy	3526.51659849	Eh
Potential Energy	-3446.53127016	Eh
Kinetic Energy	1720.16325695	Eh
Virial Ratio	2.00360707
Dispersion correction	-0.026090529	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.96384	11.68622	-2.27763
y	-12.44116	11.14844	-1.29272
z	-8.25741	7.72309	-0.53433
μ [Debye]			6.79388

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1726.36801321	Eh
Final Single Point Energy	-1726.39410374
Nuclear Repulsion	2921.23233129	Eh
Dispersion correction	-0.026090529	Eh

Report data

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