orthosulfamuron_CONF375_gas

Title:	orthosulfamuron_CONF375_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425925
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_CONF375_gas
S	1.780336	0.629048	2.008248
O	1.927579	2.029983	1.703628
O	2.051539	0.079408	3.303574
O	0.026966	-1.678541	-1.247156
O	0.248194	-1.925276	2.007008
O	-5.618031	-0.130815	-0.845668
O	-2.318912	3.133158	-0.642729
N	2.718358	-0.229387	0.931989
N	1.877053	-2.875158	-0.713744
N	0.198032	0.309316	1.578295
N	-1.675101	-1.018212	1.244978
N	-3.641759	-0.576780	0.199612
N	-1.979782	1.092587	0.320040
C	2.740321	0.171235	-0.426526
C	2.079598	-0.550339	-1.422459
C	1.233648	-1.753099	-1.121097
C	3.453269	1.317255	-0.764878
C	2.123756	-0.098122	-2.736589
C	3.494421	1.752610	-2.077088
C	2.829011	1.045212	-3.067877
C	1.117092	-4.047556	-0.341327
C	3.304307	-3.081272	-0.796864
C	-0.348921	-0.943972	1.631835
C	-2.454056	-0.119909	0.556202
C	-4.415863	0.265990	-0.464915
C	-2.761427	1.921033	-0.362352
C	-4.028119	1.560855	-0.791386
C	-6.023062	-1.452541	-0.528751
C	-0.997435	3.484651	-0.256957
H	2.634526	-1.224795	1.110093
H	3.978145	1.859090	0.008202
H	1.592734	-0.648872	-3.502056
H	4.054080	2.643916	-2.326603
H	2.859245	1.382855	-4.094905
H	-0.343064	1.043022	1.107447
H	0.064338	-3.803422	-0.265458
H	1.457410	-4.419258	0.625482
H	1.243387	-4.839930	-1.083418
H	3.720992	-3.338513	0.180011
H	3.528357	-3.906840	-1.477329
H	3.818067	-2.199989	-1.168984
H	-4.665678	2.234714	-1.342257
H	-5.368130	-2.196512	-0.982907
H	-7.026198	-1.556549	-0.933719
H	-6.046520	-1.622074	0.548094
H	-0.866129	3.462345	0.825777
H	-0.850508	4.501750	-0.609498
H	-0.251766	2.835319	-0.718228
H	-2.058840	-1.949734	1.288874

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	1.670561
S1	N8	1.665872
S1	O2	1.441212
S1	O3	1.433012
O4	C16	1.215537
O5	C23	1.208412
O6	C28	1.418255
O6	C25	1.321981
O7	C29	1.420799
O7	C26	1.320484
N8	C14	1.416525
N8	H30	1.014685
N9	C21	1.445943
N9	C22	1.444453
N9	C16	1.356069
N10	C23	1.368486
N10	H35	1.026064
N11	C23	1.383446
N11	C24	1.374093
N11	H49	1.008422
N12	C25	1.323289
N12	C24	1.321562
N13	C26	1.327761
N13	C24	1.323199
C14	C15	1.396104
C14	C17	1.391452
C15	C16	1.501027
C15	C18	1.390463
C17	C19	1.383157
C17	H31	1.080154
C18	C20	1.383600
C18	H32	1.082243
C19	C20	1.387388
C19	H33	1.081620
C20	H34	1.081528
C21	H38	1.092935
C21	H37	1.090274
C21	H36	1.083351
C22	H40	1.093066
C22	H39	1.092742
C22	H41	1.085856
C25	C27	1.390541
C26	C27	1.385030
C27	H42	1.078901
C28	H45	1.090361
C28	H43	1.090269
C28	H44	1.086784
C29	H48	1.091066
C29	H46	1.090895
C29	H47	1.086445

Total SCF energy

	Value	Units
Total Energy	-1799.99138554	Eh
Nuclear Repulsion	3281.20596959	Eh
Electronic Energy	-5081.19735513	Eh
One Electron Energy	-8991.04113677	Eh
Two Electron Energy	3909.84378164	Eh
Potential Energy	-3593.44235189	Eh
Kinetic Energy	1793.45096635	Eh
Virial Ratio	2.00364683
Dispersion correction	-0.031200999	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.11847	-2.32014	-0.20167
y	-10.13958	9.41065	-0.72893
z	-12.61706	10.70782	-1.90924
μ [Debye]			5.21979

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1799.99138554	Eh
Final Single Point Energy	-1800.02258654
Nuclear Repulsion	3281.20596959	Eh
Dispersion correction	-0.031200999	Eh

Report data

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