orthosulfamuron_CONF415_gas

Title:	orthosulfamuron_CONF415_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425907
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_CONF415_gas
S	0.683769	-1.663786	1.755266
O	0.290099	-1.268174	3.084302
O	0.706864	-3.034357	1.328625
O	2.737747	1.523889	0.551193
O	0.416124	-1.312797	-1.245213
O	-3.781696	1.440872	2.552246
O	-5.327789	2.253212	-1.750318
N	2.157763	-1.004192	1.473749
N	2.560108	1.498571	-1.694657
N	-0.408156	-0.796391	0.811832
N	-1.495731	-0.123003	-1.126355
N	-2.630936	0.647478	0.748839
N	-3.408285	1.061709	-1.440742
C	3.033914	-1.390763	0.439249
C	3.435301	-0.458182	-0.524316
C	2.872223	0.924589	-0.508091
C	3.566948	-2.673186	0.423158
C	4.425743	-0.812861	-1.434841
C	4.513174	-3.021962	-0.523964
C	4.964360	-2.086884	-1.442735
C	2.163180	2.889039	-1.707053
C	2.291978	0.783051	-2.923406
C	-0.423602	-0.796228	-0.549643
C	-2.554003	0.553904	-0.568596
C	-3.665550	1.318359	1.244437
C	-4.435890	1.724431	-0.931560
C	-4.629460	1.896477	0.434455
C	-2.794078	0.851290	3.388355
C	-5.153737	2.076436	-3.146848
H	2.210116	-0.012667	1.700425
H	3.253579	-3.390069	1.166996
H	4.782298	-0.078623	-2.146044
H	4.921572	-4.023667	-0.522932
H	5.733302	-2.346274	-2.157584
H	-1.161321	-0.303917	1.300178
H	2.602182	3.422262	-0.869828
H	1.076158	2.998774	-1.652243
H	2.504846	3.349633	-2.634737
H	2.997393	1.065200	-3.708577
H	2.328555	-0.290531	-2.780979
H	1.286411	1.028769	-3.272599
H	-5.470933	2.439975	0.835288
H	-1.800820	1.259078	3.197393
H	-2.758313	-0.232993	3.276733
H	-3.088703	1.093900	4.405277
H	-4.222507	2.521219	-3.498669
H	-5.995178	2.581730	-3.613222
H	-5.162503	1.022469	-3.425848
H	-1.500851	-0.153942	-2.134410

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	1.683669
S1	N8	1.639199
S1	O2	1.441465
S1	O3	1.435626
O4	C16	1.224470
O5	C23	1.206566
O6	C28	1.421997
O6	C25	1.318660
O7	C29	1.418393
O7	C26	1.321158
N8	C14	1.409705
N8	H30	1.018452
N9	C22	1.446958
N9	C21	1.446066
N9	C16	1.354552
N10	C23	1.361563
N10	H35	1.023851
N11	C23	1.391147
N11	C24	1.374495
N11	H49	1.008543
N12	C25	1.328956
N12	C24	1.322993
N13	C26	1.324552
N13	C24	1.322234
C14	C15	1.399742
C14	C17	1.388882
C15	C16	1.493109
C15	C18	1.391340
C17	C19	1.383484
C17	H31	1.079545
C18	C20	1.383223
C18	H32	1.082611
C19	C20	1.386391
C19	H33	1.081759
C20	H34	1.081464
C21	H37	1.093921
C21	H38	1.090633
C21	H36	1.085355
C22	H39	1.092571
C22	H41	1.092464
C22	H40	1.083606
C25	C27	1.385429
C26	C27	1.390347
C27	H42	1.078950
C28	H44	1.090600
C28	H43	1.090559
C28	H45	1.086183
C29	H46	1.090321
C29	H48	1.090305
C29	H47	1.086669

Total SCF energy

	Value	Units
Total Energy	-1799.99320840	Eh
Nuclear Repulsion	3189.32819660	Eh
Electronic Energy	-4989.32140500	Eh
One Electron Energy	-8807.13083622	Eh
Two Electron Energy	3817.80943121	Eh
Potential Energy	-3593.44467860	Eh
Kinetic Energy	1793.45147020	Eh
Virial Ratio	2.00364757
Dispersion correction	-0.028287076	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.65072	-3.45707	-0.80634
y	11.63030	-10.22577	1.40453
z	-15.26725	13.22340	-2.04386
μ [Debye]			6.62831

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1799.9932084	Eh
Final Single Point Energy	-1800.02149548
Nuclear Repulsion	3189.3281966	Eh
Dispersion correction	-0.028287076	Eh

Report data

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