orthosulfamuron_CONF413_gas

Title:	orthosulfamuron_CONF413_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425908
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20N6O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
orthosulfamuron_CONF413_gas
S	1.477678	0.196674	2.022305
O	1.330360	1.464467	2.692236
O	1.724479	-1.029916	2.726004
O	2.372151	1.392379	-1.670920
O	0.406482	-1.835738	0.035467
O	-5.983171	0.263085	-0.815930
O	-3.268340	2.957133	1.817335
N	2.641410	0.389815	0.884351
N	1.623368	-0.284569	-2.977258
N	0.017313	0.085919	1.191590
N	-1.646735	-0.910849	-0.084717
N	-3.811303	-0.327664	-0.450189
N	-2.437494	1.043882	0.892176
C	3.296272	-0.660872	0.209982
C	3.210965	-0.759117	-1.183484
C	2.362008	0.200532	-1.950591
C	4.095125	-1.549866	0.917427
C	3.994485	-1.700670	-1.843055
C	4.828007	-2.512379	0.246202
C	4.799400	-2.577563	-1.138403
C	0.919726	0.649256	-3.827858
C	1.226635	-1.666363	-3.140195
C	-0.333992	-0.946056	0.375348
C	-2.668442	-0.018816	0.138725
C	-4.813181	0.516931	-0.257200
C	-3.451761	1.883092	1.074674
C	-4.699287	1.670355	0.510772
C	-6.122352	-0.917795	-1.589235
C	-1.990007	3.181764	2.398189
H	2.516863	1.223906	0.313680
H	4.156160	-1.472138	1.992464
H	3.975281	-1.744967	-2.924627
H	5.448306	-3.196389	0.809699
H	5.402614	-3.303624	-1.666133
H	-0.689513	0.798552	1.393617
H	1.410127	1.617531	-3.824097
H	-0.116056	0.787272	-3.504089
H	0.908258	0.264832	-4.848659
H	1.561554	-2.281885	-2.313672
H	0.136219	-1.728540	-3.168679
H	1.610205	-2.081171	-4.075385
H	-5.524060	2.349955	0.659110
H	-5.938377	-1.814011	-0.996147
H	-5.447907	-0.923386	-2.445909
H	-7.151378	-0.919585	-1.938516
H	-1.210839	3.286282	1.642379
H	-1.708325	2.385783	3.088454
H	-2.078556	4.113990	2.948621
H	-1.894897	-1.696211	-0.666747

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	N10	1.683752
S1	N8	1.639059
S1	O2	1.441461
S1	O3	1.435488
O4	C16	1.224262
O5	C23	1.206381
O6	C28	1.418397
O6	C25	1.321171
O7	C29	1.421965
O7	C26	1.318618
N8	C14	1.409809
N8	H30	1.018276
N9	C22	1.446824
N9	C21	1.445912
N9	C16	1.354606
N10	C23	1.361851
N10	H35	1.023847
N11	C23	1.391472
N11	C24	1.374603
N11	H49	1.008532
N12	C25	1.324517
N12	C24	1.322247
N13	C26	1.329028
N13	C24	1.323009
C14	C15	1.399527
C14	C17	1.388868
C15	C16	1.493354
C15	C18	1.391208
C17	C19	1.383507
C17	H31	1.079570
C18	C20	1.383244
C18	H32	1.082649
C19	C20	1.386434
C19	H33	1.081744
C20	H34	1.081448
C21	H37	1.093947
C21	H38	1.090847
C21	H36	1.085386
C22	H41	1.092599
C22	H40	1.092559
C22	H39	1.083595
C25	C27	1.390374
C26	C27	1.385483
C27	H42	1.078940
C28	H43	1.090323
C28	H44	1.090320
C28	H45	1.086690
C29	H47	1.090594
C29	H46	1.090539
C29	H48	1.086214

Total SCF energy

	Value	Units
Total Energy	-1799.99330360	Eh
Nuclear Repulsion	3189.69433126	Eh
Electronic Energy	-4989.68763486	Eh
One Electron Energy	-8807.84215068	Eh
Two Electron Energy	3818.15451582	Eh
Potential Energy	-3593.44395923	Eh
Kinetic Energy	1793.45065563	Eh
Virial Ratio	2.00364808
Dispersion correction	-0.028302310	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.16332	2.55757	-1.60575
y	-3.61179	3.03615	-0.57564
z	-18.54256	16.55893	-1.98363
μ [Debye]			6.64987

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1799.9933036	Eh
Final Single Point Energy	-1800.02160591
Nuclear Repulsion	3189.69433126	Eh
Dispersion correction	-0.028302310	Eh

Report data

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