cyclosulfamuron_CONF69_gas

Title:	cyclosulfamuron_CONF69_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428195
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H19N5O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
cyclosulfamuron_CONF69_gas
S	-1.624704	1.660752	0.826366
O	-2.171355	-2.099530	0.110797
O	-1.627415	1.852690	2.255239
O	-1.770344	2.753766	-0.094543
O	-0.367042	0.306135	-1.593977
O	6.022104	-0.522525	0.511622
O	3.005009	1.046788	3.672676
N	-2.765911	0.530176	0.469905
N	-0.143699	0.900099	0.593759
N	1.650762	0.060988	-0.617898
N	3.832030	-0.234555	-0.055794
N	2.303548	0.564372	1.555296
C	-1.683288	-2.737612	-2.099975
C	-1.857833	-4.237252	-1.967901
C	-0.545265	-3.617818	-1.670445
C	-2.334104	-1.882353	-1.076058
C	-3.200885	-0.774492	-1.551116
C	-3.361465	0.399012	-0.800486
C	-3.876340	-0.894090	-2.763306
C	-4.155952	1.427275	-1.289459
C	-4.676769	0.126263	-3.242572
C	-4.800166	1.294554	-2.506837
C	0.310434	0.429325	-0.603688
C	2.628799	0.139784	0.344724
C	4.795421	-0.167828	0.850594
C	3.281106	0.626252	2.453348
C	4.584426	0.263313	2.155614
C	6.261361	-0.946523	-0.820690
C	1.669755	1.420869	3.985537
H	-1.635575	-2.335054	-3.102465
H	-2.453540	-4.589947	-1.136266
H	-1.980817	-4.801033	-2.882985
H	0.259825	-3.747391	-2.381083
H	-0.237148	-3.552533	-0.635810
H	-3.785039	-1.808054	-3.335567
H	-4.280252	2.327542	-0.706430
H	-2.606112	-0.357107	0.940572
H	-5.198975	0.011678	-4.182530
H	-5.417488	2.104493	-2.871844
H	1.966311	-0.286499	-1.510753
H	5.379181	0.314398	2.883576
H	5.691933	-1.842313	-1.069362
H	7.324052	-1.167307	-0.871069
H	6.017131	-0.167784	-1.543454
H	1.689598	1.732916	5.025690
H	0.976300	0.586311	3.876358
H	1.321536	2.251969	3.371313
H	0.523187	0.945565	1.370233

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	1.681093
S1	N8	1.645485
S1	O3	1.441709
S1	O4	1.436650
O2	C16	1.217488
O5	C23	1.206160
O6	C28	1.418476
O6	C25	1.321160
O7	C29	1.421521
O7	C26	1.319030
N8	C18	1.409178
N8	H37	1.017022
N9	C23	1.364457
N9	H48	1.024556
N10	C23	1.390091
N10	C24	1.374557
N10	H40	1.008716
N11	C25	1.324430
N11	C24	1.322236
N12	C26	1.328889
N12	C24	1.323461
C13	C14	1.515529
C13	C15	1.501451
C13	C16	1.484397
C13	H30	1.081349
C14	C15	1.481558
C14	H31	1.082071
C14	H32	1.081828
C15	H33	1.081649
C15	H34	1.081512
C16	C17	1.484704
C17	C18	1.402264
C17	C19	1.392820
C18	C20	1.388391
C19	C21	1.382571
C19	H35	1.082196
C20	C22	1.383704
C20	H36	1.079747
C21	C22	1.386159
C21	H38	1.081365
C22	H39	1.081812
C25	C27	1.390496
C26	C27	1.385285
C27	H41	1.078969
C28	H42	1.090195
C28	H44	1.090170
C28	H43	1.086552
C29	H46	1.090544
C29	H47	1.090530
C29	H45	1.086133

Total SCF energy

	Value	Units
Total Energy	-1782.70536185	Eh
Nuclear Repulsion	3111.07200836	Eh
Electronic Energy	-4893.77737021	Eh
One Electron Energy	-8627.01680678	Eh
Two Electron Energy	3733.23943657	Eh
Potential Energy	-3558.91352501	Eh
Kinetic Energy	1776.20816316	Eh
Virial Ratio	2.00365790
Dispersion correction	-0.026465802	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.06395	-2.78666	1.27729
y	-13.81874	12.50141	-1.31733
z	-7.96358	7.03487	-0.92871
μ [Debye]			5.22729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.70536185	Eh
Final Single Point Energy	-1782.73182765
Nuclear Repulsion	3111.07200836	Eh
Dispersion correction	-0.026465802	Eh

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