ethametsulfuron_CONF466_gas

Title:	ethametsulfuron_CONF466_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428469
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18N6O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
ethametsulfuron_CONF466_gas
S	1.473979	-2.170929	0.317254
O	1.689312	-3.391175	-0.416861
O	1.065807	-2.197318	1.706566
O	2.682307	0.335010	3.294851
O	1.115132	0.765919	1.758194
O	-4.419629	2.374043	-2.376049
O	1.227457	-1.252065	-2.517748
N	0.298832	-1.262725	-0.436253
N	-0.706172	-0.135856	-2.205469
N	-1.929541	0.154296	-0.253213
N	-2.584721	1.130502	-2.298243
N	-3.882532	1.481041	-0.356657
N	-3.214145	0.515948	1.601484
C	2.949650	-1.184408	0.182960
C	3.207976	-0.149867	1.080909
C	3.880590	-1.546447	-0.776842
C	4.429543	0.505755	1.006753
C	5.083316	-0.862101	-0.855779
C	5.358366	0.158683	0.037510
C	2.196682	0.345712	2.063675
C	0.349799	-0.923798	-1.761299
C	-1.780877	0.398858	-1.547575
C	-3.001336	0.721807	0.301719
C	-3.615938	1.641829	-1.637062
C	-5.560059	2.976150	-1.766514
C	1.817750	0.792929	4.326965
C	-6.282610	3.760321	-2.835715
C	-2.335497	-0.253669	2.449011
H	3.666363	-2.358509	-1.455701
H	-0.431863	-0.835550	0.145152
H	4.654233	1.301629	1.703976
H	5.805992	-1.137322	-1.611489
H	6.300586	0.687475	-0.013431
H	-6.205591	2.205384	-1.338880
H	-5.246667	3.626089	-0.946192
H	-4.024819	0.963513	1.989953
H	0.934593	0.158678	4.406519
H	2.392156	0.729615	5.246629
H	1.501315	1.823197	4.162627
H	-6.611602	3.116275	-3.650476
H	-7.164703	4.234424	-2.405861
H	-5.650388	4.543585	-3.252441
H	-2.235796	-1.281632	2.099723
H	-2.760754	-0.277380	3.449124
H	-1.339213	0.184852	2.503743
H	-0.653086	0.102116	-3.185087

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	C14	1.780130
S1	N8	1.665406
S1	O3	1.448271
S1	O2	1.440241
O4	C26	1.422114
O4	C20	1.323533
O5	C20	1.199851
O6	C25	1.426410
O6	C24	1.314594
O7	C21	1.204267
N8	C21	1.368655
N8	H30	1.026852
N9	C21	1.390401
N9	C22	1.368844
N9	H46	1.009505
N10	C23	1.333703
N10	C22	1.325626
N11	C24	1.327413
N11	C22	1.320973
N12	C23	1.336563
N12	C24	1.317711
N13	C28	1.443134
N13	C23	1.333062
N13	H36	1.004199
C14	C15	1.394030
C14	C16	1.385259
C15	C20	1.494705
C15	C17	1.388368
C16	C18	1.386041
C16	H29	1.079902
C17	C19	1.386580
C17	H31	1.081675
C18	C19	1.384058
C18	H32	1.081251
C19	H33	1.081663
C25	C27	1.510031
C25	H34	1.092549
C25	H35	1.092503
C26	H39	1.090225
C26	H37	1.090215
C26	H38	1.086155
C27	H41	1.089787
C27	H42	1.089435
C27	H40	1.089434
C28	H43	1.090252
C28	H45	1.089898
C28	H44	1.087029

Total SCF energy

	Value	Units
Total Energy	-1760.70124639	Eh
Nuclear Repulsion	2972.61453139	Eh
Electronic Energy	-4733.31577778	Eh
One Electron Energy	-8322.44647367	Eh
Two Electron Energy	3589.13069589	Eh
Potential Energy	-3515.13299364	Eh
Kinetic Energy	1754.43174725	Eh
Virial Ratio	2.00357352
Dispersion correction	-0.024390142	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.90409	15.31624	-0.58785
y	16.81320	-14.75956	2.05364
z	7.80059	-6.16650	1.63409
μ [Debye]			6.83610

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.70124639	Eh
Final Single Point Energy	-1760.72563653
Nuclear Repulsion	2972.61453139	Eh
Dispersion correction	-0.024390142	Eh

Report data

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