ethoxisulfuron_CONF1360_gas

Title:	ethoxisulfuron_CONF1360_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427787
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_CONF1360_gas
S	2.578395	1.225437	0.674796
O	2.726463	0.156725	-0.551237
O	0.509166	-1.468768	-0.520388
O	3.701296	0.955560	1.509555
O	2.303137	2.520305	0.110218
O	-2.479615	2.122475	-0.702270
O	-4.784532	-1.368339	1.311106
O	1.827134	-1.119797	2.481020
N	1.156139	0.782589	1.384521
N	-0.382264	-0.713299	2.263627
N	-1.422058	0.759278	0.794428
N	-2.580603	-1.037595	1.792633
C	1.809300	0.224551	-1.576108
C	0.714453	-0.639618	-1.568845
C	2.001019	1.117423	-2.619375
C	-0.184920	-0.592398	-2.628458
C	1.102350	1.148118	-3.672691
C	0.007011	0.295572	-3.673844
C	0.829240	-2.845944	-0.715040
C	0.959091	-0.410946	2.055304
C	-1.502133	-0.304009	1.579033
C	2.317981	-3.112948	-0.744021
C	-2.517447	1.093010	0.120688
C	-3.672303	-0.675987	1.136479
C	-3.708635	0.397101	0.253778
C	-1.248859	2.807686	-0.893820
C	-4.760854	-2.470988	2.203213
H	2.858434	1.775963	-2.603724
H	-1.048142	-1.245971	-2.613736
H	1.254737	1.842326	-4.487543
H	-0.704353	0.325099	-4.488092
H	0.350416	-3.212247	-1.630480
H	0.366346	-3.362492	0.125895
H	0.308969	1.220952	0.996879
H	-0.519668	-1.548999	2.811895
H	2.489069	-4.186950	-0.827698
H	2.802459	-2.638078	-1.597420
H	2.797501	-2.760196	0.167370
H	-4.601214	0.672613	-0.286235
H	-0.881845	3.253848	0.031326
H	-0.479808	2.154799	-1.308064
H	-1.463183	3.598282	-1.607455
H	-4.512844	-2.164510	3.219761
H	-5.765536	-2.884778	2.184492
H	-4.047633	-3.232816	1.887287

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	1.650041
S1	O2	1.633165
S1	O5	1.439166
S1	O4	1.424978
O2	C13	1.377007
O3	C19	1.427218
O3	C14	1.352366
O6	C26	1.421607
O6	C23	1.318518
O7	C27	1.418538
O7	C24	1.321703
O8	C20	1.198834
N9	C20	1.383222
N9	H34	1.029624
N10	C20	1.390701
N10	C21	1.374880
N10	H35	1.008897
N11	C23	1.328601
N11	C21	1.323857
N12	C24	1.324050
N12	C21	1.321692
C13	C14	1.394823
C13	C15	1.386500
C14	C16	1.390641
C15	C17	1.384927
C15	H28	1.081240
C16	C18	1.384977
C16	H29	1.082833
C17	C18	1.388021
C17	H30	1.081263
C18	H31	1.081624
C19	C22	1.512773
C19	H32	1.096121
C19	H33	1.090075
C22	H36	1.090758
C22	H37	1.090188
C22	H38	1.088580
C23	C25	1.385977
C24	C25	1.389964
C25	H39	1.078989
C26	H40	1.090713
C26	H41	1.090550
C26	H42	1.086394
C27	H45	1.090356
C27	H43	1.090325
C27	H44	1.086719

Total SCF energy

	Value	Units
Total Energy	-1726.36554344	Eh
Nuclear Repulsion	3032.38327514	Eh
Electronic Energy	-4758.74881857	Eh
One Electron Energy	-8396.26807358	Eh
Two Electron Energy	3637.51925500	Eh
Potential Energy	-3446.52845880	Eh
Kinetic Energy	1720.16291537	Eh
Virial Ratio	2.00360584
Dispersion correction	-0.030506032	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.86903	7.48485	-2.38417
y	-11.84844	10.96360	-0.88485
z	-10.53192	9.20929	-1.32263
μ [Debye]			7.28597

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1726.36554344	Eh
Final Single Point Energy	-1726.39604947
Nuclear Repulsion	3032.38327514	Eh
Dispersion correction	-0.030506032	Eh

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