ethoxisulfuron_CONF1307_gas

Title:	ethoxisulfuron_CONF1307_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427803
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_CONF1307_gas
S	2.153241	1.787713	-0.319305
O	2.892583	0.347638	-0.392355
O	1.210484	-1.660720	-0.029058
O	2.485506	2.267006	0.991258
O	2.427452	2.524138	-1.515021
O	-1.307997	0.797650	3.696917
O	-5.095769	-0.812435	1.546642
O	0.012424	1.118444	-2.458887
N	0.549425	1.390623	-0.240909
N	-1.532111	0.611599	-0.899615
N	-1.391477	0.719264	1.418169
N	-3.312271	-0.098886	0.319134
C	2.630656	-0.486122	-1.463044
C	1.759463	-1.560104	-1.251974
C	3.244483	-0.285523	-2.681120
C	1.520416	-2.431342	-2.308662
C	2.998340	-1.161704	-3.727887
C	2.136716	-2.225771	-3.535908
C	0.418880	-2.793342	0.267571
C	-0.270397	1.054666	-1.296309
C	-2.090367	0.407005	0.337731
C	0.066693	-2.751637	1.735571
C	-1.971834	0.507253	2.595269
C	-3.877335	-0.305390	1.498908
C	-3.249101	-0.017107	2.706084
C	0.012335	1.315909	3.587376
C	-5.757221	-1.104065	0.325571
H	3.911060	0.556000	-2.807510
H	0.850131	-3.271483	-2.192391
H	3.474400	-1.005055	-4.685385
H	1.934181	-2.912747	-4.346635
H	0.968630	-3.713807	0.038588
H	-0.491471	-2.793788	-0.344682
H	0.171564	1.229057	0.701253
H	-2.131697	0.371312	-1.674655
H	-0.550575	-3.612098	1.991875
H	0.961570	-2.781103	2.356063
H	-0.494725	-1.852854	1.983877
H	-3.721866	-0.190256	3.660378
H	0.035407	2.265076	3.051221
H	0.349655	1.474468	4.607602
H	0.686103	0.613770	3.093944
H	-5.899715	-0.209347	-0.280753
H	-5.211902	-1.840539	-0.264997
H	-6.725251	-1.509620	0.606723

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	1.654102
S1	O2	1.620426
S1	O4	1.434468
S1	O5	1.430822
O2	C13	1.382077
O3	C19	1.413315
O3	C14	1.344256
O6	C26	1.422627
O6	C23	1.318574
O7	C27	1.419007
O7	C24	1.320589
O8	C20	1.198183
N9	C20	1.377986
N9	H34	1.027887
N10	C20	1.394846
N10	C21	1.372783
N10	H35	1.008924
N11	C23	1.329409
N11	C21	1.324122
N12	C24	1.324314
N12	C21	1.322619
C13	C14	1.398916
C13	C15	1.378671
C14	C16	1.390248
C15	C17	1.387084
C15	H28	1.080953
C16	C18	1.388603
C16	H29	1.081036
C17	C18	1.382567
C17	H30	1.080729
C18	H31	1.081774
C19	C22	1.510231
C19	H33	1.097084
C19	H32	1.096318
C22	H36	1.089543
C22	H37	1.089350
C22	H38	1.088419
C23	C25	1.385151
C24	C25	1.391064
C25	H39	1.078964
C26	H42	1.091072
C26	H40	1.090373
C26	H41	1.086180
C27	H44	1.090201
C27	H43	1.090162
C27	H45	1.086556

Total SCF energy

	Value	Units
Total Energy	-1726.36687754	Eh
Nuclear Repulsion	2958.30897646	Eh
Electronic Energy	-4684.67585400	Eh
One Electron Energy	-8248.07329876	Eh
Two Electron Energy	3563.39744476	Eh
Potential Energy	-3446.52742331	Eh
Kinetic Energy	1720.16054577	Eh
Virial Ratio	2.00360800
Dispersion correction	-0.027400968	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.78808	8.76217	-2.02591
y	-18.21547	16.22295	-1.99252
z	5.42794	-4.76993	0.65801
μ [Debye]			7.41378

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1726.36687754	Eh
Final Single Point Energy	-1726.39427851
Nuclear Repulsion	2958.30897646	Eh
Dispersion correction	-0.027400968	Eh

Report data

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