orthosulfamuron_CONF399_gas

Title:	orthosulfamuron_CONF399_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425909
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_CONF399_gas
S	1.796474	0.295907	2.222168
O	2.381062	1.414879	2.898236
O	1.634231	-0.996327	2.839393
O	0.235697	1.037300	-1.982983
O	0.720392	2.701957	0.798890
O	-5.225237	0.443269	-1.436101
O	-2.591976	-2.578164	0.912854
N	2.681481	0.086579	0.818307
N	2.439153	1.555141	-1.907101
N	0.248972	0.667070	1.711720
N	-1.345181	1.835620	0.495131
N	-3.286092	1.143572	-0.463548
N	-1.967869	-0.389482	0.749804
C	2.293389	-0.950022	-0.064354
C	1.686535	-0.683968	-1.296058
C	1.384542	0.706440	-1.768223
C	2.520666	-2.269938	0.316592
C	1.275262	-1.742971	-2.098312
C	2.118588	-3.312572	-0.499656
C	1.487694	-3.053046	-1.707855
C	2.168033	2.932374	-2.265420
C	3.795752	1.113027	-2.154260
C	-0.051343	1.793423	0.987121
C	-2.228919	0.809300	0.254222
C	-4.148200	0.172854	-0.719166
C	-2.831834	-1.357949	0.468726
C	-3.977444	-1.134488	-0.276290
C	-5.396762	1.765162	-1.921421
C	-1.366051	-2.829685	1.586061
H	2.851581	0.988345	0.382386
H	3.016919	-2.471604	1.254161
H	0.780120	-1.529145	-3.036440
H	2.304323	-4.332578	-0.190658
H	1.167243	-3.866557	-2.344434
H	-0.425527	-0.105893	1.660320
H	2.061955	3.057098	-3.346039
H	2.996258	3.552617	-1.925813
H	1.262885	3.279266	-1.779451
H	3.918238	0.055054	-1.940467
H	4.068453	1.273554	-3.201142
H	4.501672	1.670965	-1.536802
H	-4.681967	-1.919393	-0.503679
H	-6.327144	1.752420	-2.483073
H	-4.578717	2.064034	-2.577423
H	-5.472038	2.488457	-1.109036
H	-1.377845	-3.888595	1.829540
H	-1.278027	-2.255433	2.509376
H	-0.503486	-2.618301	0.951483
H	-1.544626	2.674401	-0.029040

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	N8	1.672687
S1	N10	1.671251
S1	O3	1.441235
S1	O2	1.432100
O4	C16	1.214675
O5	C23	1.206830
O6	C28	1.418576
O6	C25	1.321790
O7	C29	1.421043
O7	C26	1.320495
N8	C14	1.415714
N8	H30	1.015944
N9	C21	1.448678
N9	C22	1.448072
N9	C16	1.360803
N10	C23	1.372554
N10	H35	1.027162
N11	C23	1.384865
N11	C24	1.375632
N11	H49	1.009003
N12	C25	1.323202
N12	C24	1.320813
N13	C26	1.327919
N13	C24	1.323188
C14	C15	1.398625
C14	C17	1.392463
C15	C16	1.499124
C15	C18	1.390771
C17	C19	1.383840
C17	H31	1.079802
C18	C20	1.383431
C18	H32	1.082114
C19	C20	1.387489
C19	H33	1.081845
C20	H34	1.081537
C21	H36	1.092953
C21	H37	1.089032
C21	H38	1.084340
C22	H40	1.093662
C22	H41	1.091271
C22	H39	1.086286
C25	C27	1.390841
C26	C27	1.384704
C27	H42	1.078951
C28	H44	1.090349
C28	H45	1.090317
C28	H43	1.086842
C29	H48	1.091509
C29	H47	1.090882
C29	H46	1.086605

Total SCF energy

	Value	Units
Total Energy	-1799.99016893	Eh
Nuclear Repulsion	3326.70757460	Eh
Electronic Energy	-5126.69774353	Eh
One Electron Energy	-9081.78580993	Eh
Two Electron Energy	3955.08806640	Eh
Potential Energy	-3593.43257042	Eh
Kinetic Energy	1793.44240149	Eh
Virial Ratio	2.00365095
Dispersion correction	-0.033048225	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.25416	-3.48588	-0.23172
y	-0.68524	-0.05543	-0.74067
z	-16.50601	14.41302	-2.09299
μ [Debye]			5.67389

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1799.99016893	Eh
Final Single Point Energy	-1800.02321715
Nuclear Repulsion	3326.7075746	Eh
Dispersion correction	-0.033048225	Eh

Report data

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