orthosulfamuron_CONF441_gas

Title:	orthosulfamuron_CONF441_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425893
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_CONF441_gas
S	1.525927	1.039863	2.015995
O	1.871117	2.423285	2.177643
O	1.230790	0.197242	3.151051
O	4.207418	0.965802	-1.184602
O	0.847743	1.888874	-0.808368
O	-5.619310	-0.076256	-1.359022
O	-3.492316	-1.099148	2.639380
N	2.714527	0.376842	1.096715
N	2.873393	0.495849	-2.941814
N	0.131418	0.868149	1.097781
N	-1.280948	1.145149	-0.721319
N	-3.446118	0.537546	-1.041149
N	-2.371458	0.017004	0.994374
C	2.557583	-0.844941	0.422995
C	2.826667	-0.924962	-0.951001
C	3.341372	0.270453	-1.690715
C	2.150643	-1.984622	1.111194
C	2.738877	-2.160744	-1.584807
C	2.031189	-3.194361	0.449651
C	2.338389	-3.293262	-0.898345
C	3.459733	1.585894	-3.691760
C	1.572079	0.079222	-3.411526
C	-0.020556	1.345517	-0.169340
C	-2.409299	0.538313	-0.221162
C	-4.547233	-0.043435	-0.588485
C	-3.483210	-0.563670	1.434015
C	-4.636630	-0.628551	0.669775
C	-5.549162	0.520044	-2.644370
C	-2.314216	-1.030862	3.431752
H	3.279089	1.067262	0.606239
H	1.960112	-1.929676	2.172777
H	2.996915	-2.233842	-2.633907
H	1.723156	-4.071941	1.002398
H	2.277582	-4.244962	-1.408225
H	-0.668205	0.395922	1.529603
H	3.323734	1.394693	-4.756282
H	4.522779	1.666248	-3.486184
H	2.988310	2.540877	-3.445624
H	1.079237	-0.574200	-2.699458
H	0.933386	0.953862	-3.555299
H	1.650719	-0.446848	-4.365433
H	-5.540236	-1.098251	1.026296
H	-5.331218	1.586639	-2.584501
H	-6.530281	0.375066	-3.088250
H	-4.793249	0.045069	-3.270217
H	-2.027078	-0.001285	3.648917
H	-1.473049	-1.539731	2.959143
H	-2.557990	-1.534747	4.362751
H	-1.385150	1.521503	-1.651203

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	1.678469
S1	N8	1.642389
S1	O3	1.444115
S1	O2	1.434971
O4	C16	1.220531
O5	C23	1.207285
O6	C28	1.418666
O6	C25	1.320664
O7	C29	1.421420
O7	C26	1.318986
N8	C14	1.404024
N8	H30	1.017829
N9	C21	1.447208
N9	C22	1.444862
N9	C16	1.354643
N10	C23	1.362561
N10	H35	1.024141
N11	C23	1.390473
N11	C24	1.375348
N11	H49	1.008556
N12	C25	1.324726
N12	C24	1.321882
N13	C26	1.329082
N13	C24	1.323149
C14	C15	1.402382
C14	C17	1.392153
C15	C16	1.497035
C15	C18	1.391609
C17	C19	1.383971
C17	H31	1.079944
C18	C20	1.383553
C18	H32	1.082838
C19	C20	1.386090
C19	H33	1.081924
C20	H34	1.081392
C21	H38	1.093076
C21	H36	1.090074
C21	H37	1.085719
C22	H40	1.092518
C22	H41	1.092187
C22	H39	1.084848
C25	C27	1.390529
C26	C27	1.385153
C27	H42	1.078994
C28	H43	1.090279
C28	H45	1.090271
C28	H44	1.086574
C29	H47	1.090811
C29	H46	1.090705
C29	H48	1.086317

Total SCF energy

	Value	Units
Total Energy	-1799.99561419	Eh
Nuclear Repulsion	3214.10514442	Eh
Electronic Energy	-5014.10075861	Eh
One Electron Energy	-8856.13069748	Eh
Two Electron Energy	3842.02993887	Eh
Potential Energy	-3593.43700468	Eh
Kinetic Energy	1793.44139049	Eh
Virial Ratio	2.00365455
Dispersion correction	-0.028993055	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.92328	1.53461	-2.38867
y	-6.58875	5.02481	-1.56394
z	-18.30488	16.29609	-2.00879
μ [Debye]			8.87334

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1799.99561419	Eh
Final Single Point Energy	-1800.02460725
Nuclear Repulsion	3214.10514442	Eh
Dispersion correction	-0.028993055	Eh

Report data

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