sulfosulfuron_CONF263_gas

Title:	sulfosulfuron_CONF263_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425779
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H18N6O7S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
sulfosulfuron_CONF263_gas
S	-0.711557	-2.375027	1.234091
S	-0.940498	-0.437510	-1.848718
O	0.537881	-1.764129	0.801046
O	-0.965672	-2.588728	2.642833
O	-1.603661	0.244393	-2.933072
O	-0.314204	-1.720182	-2.063702
O	-1.094496	2.241906	-0.683737
O	5.162962	3.227338	1.724481
O	4.418868	-0.786256	-0.484382
N	-3.304504	0.060296	-0.469914
N	-3.149489	-1.252144	1.336124
N	0.273384	0.514599	-1.236722
N	1.071515	2.355482	-0.063693
N	3.113746	2.791812	0.823124
N	2.738828	0.751621	-0.303556
C	-2.087549	-0.582529	-0.535965
C	-2.044626	-1.362973	0.606744
C	-3.913923	-0.388691	0.687982
C	-0.932870	-3.934739	0.377953
C	-3.894161	0.994608	-1.274738
C	-5.186554	0.097267	1.035286
C	0.094360	-4.940160	0.872280
C	-5.120610	1.464615	-0.939110
C	-5.783560	1.013951	0.225465
C	0.000769	1.732510	-0.671099
C	2.365835	1.933525	0.153876
C	4.362966	2.416252	1.055376
C	3.993447	0.385430	-0.058320
C	4.879820	1.198880	0.630247
C	4.640369	4.461697	2.188186
C	3.497795	-1.666708	-1.118190
H	-1.951805	-4.261625	0.590553
H	-0.835921	-3.736277	-0.688440
H	-3.346956	1.319298	-2.141091
H	-5.641707	-0.271279	1.942567
H	-0.047701	-5.885021	0.350180
H	-0.010470	-5.125385	1.939372
H	1.109689	-4.600194	0.676056
H	-5.578426	2.202604	-1.580624
H	-6.759862	1.407090	0.471836
H	0.849714	3.253702	0.338739
H	5.896954	0.900733	0.832253
H	4.310242	5.096779	1.365664
H	5.458215	4.946885	2.714207
H	3.803935	4.315711	2.872193
H	4.066163	-2.564246	-1.346455
H	3.110191	-1.246838	-2.047688
H	2.664705	-1.919798	-0.463307
H	1.179075	0.077199	-1.027431

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	C19	1.792945
S1	C17	1.787426
S1	O3	1.456647
S1	O4	1.447341
S2	C16	1.749308
S2	N12	1.659687
S2	O6	1.443506
S2	O5	1.442429
O7	C25	1.207994
O8	C30	1.418368
O8	C27	1.321195
O9	C31	1.423125
O9	C28	1.317331
N10	C18	1.383367
N10	C16	1.377885
N10	C20	1.366885
N11	C17	1.328533
N11	C18	1.322875
N12	C25	1.370239
N12	H49	1.027325
N13	C25	1.379686
N13	C26	1.378640
N13	H41	1.008933
N14	C27	1.324967
N14	C26	1.320576
N15	C28	1.329776
N15	C26	1.321085
C16	C17	1.384456
C18	C21	1.405832
C19	C22	1.520011
C19	H32	1.091000
C19	H33	1.089027
C20	C23	1.355629
C20	H34	1.074907
C21	C24	1.361079
C21	H35	1.079884
C22	H36	1.088821
C22	H38	1.088565
C22	H37	1.088110
C23	C24	1.413802
C23	H39	1.079705
C24	H40	1.080936
C27	C29	1.389197
C28	C29	1.386175
C29	H42	1.079009
C30	H43	1.090346
C30	H45	1.090321
C30	H44	1.086728
C31	H47	1.091098
C31	H48	1.089479
C31	H46	1.086610

Total SCF energy

	Value	Units
Total Energy	-2272.18510442	Eh
Nuclear Repulsion	3803.98082945	Eh
Electronic Energy	-6076.16593387	Eh
One Electron Energy	-10685.35144963	Eh
Two Electron Energy	4609.18551576	Eh
Potential Energy	-4536.81663168	Eh
Kinetic Energy	2264.63152726	Eh
Virial Ratio	2.00333546
Dispersion correction	-0.029732948	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.81865	-8.09331	-0.27466
y	-5.34709	6.07337	0.72628
z	4.17183	-4.36150	-0.18967
μ [Debye]			2.03168

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.18510442	Eh
Final Single Point Energy	-2272.21483737
Nuclear Repulsion	3803.98082945	Eh
Dispersion correction	-0.029732948	Eh

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