cyclosulfamuron_CONF163_gas

Title:	cyclosulfamuron_CONF163_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428226
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H19N5O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
cyclosulfamuron_CONF163_gas
S	-2.063361	2.191292	0.647841
O	-2.540163	-1.501533	-0.394462
O	-3.080611	2.360899	1.639185
O	-1.363783	3.290483	0.030913
O	-1.997477	-0.214621	2.559952
O	2.977124	1.191197	-0.988378
O	4.237970	-2.561759	1.438971
N	-2.725863	1.276949	-0.577002
N	-0.813703	1.255397	1.260505
N	0.190507	-0.619356	2.195727
N	1.585277	0.328862	0.600205
N	2.212802	-1.588438	1.825464
C	-0.411920	-2.377625	-0.885462
C	-0.786863	-3.835961	-1.075577
C	-0.459453	-3.333036	0.275829
C	-1.499114	-1.373910	-1.005440
C	-1.289730	-0.220031	-1.921672
C	-1.922884	1.016084	-1.709349
C	-0.508272	-0.388699	-3.064935
C	-1.743530	2.044174	-2.629205
C	-0.342553	0.635048	-3.979583
C	-0.960727	1.856353	-3.754567
C	-0.976690	0.130795	2.032309
C	1.375892	-0.613419	1.506814
C	2.733631	0.280757	-0.066612
C	3.358239	-1.615351	1.162041
C	3.687429	-0.696315	0.171127
C	1.985183	2.174442	-1.259703
C	3.929595	-3.495831	2.461259
H	0.568158	-2.081674	-1.237767
H	-1.823284	-4.047326	-1.303098
H	-0.071949	-4.459445	-1.595661
H	0.491834	-3.601592	0.715520
H	-1.272668	-3.203009	0.977777
H	-0.041343	-1.346547	-3.253336
H	-2.240775	2.988039	-2.461001
H	-3.225251	0.467248	-0.217271
H	0.256804	0.478247	-4.866010
H	-0.845844	2.664130	-4.465053
H	0.077719	-1.397887	2.827441
H	4.623591	-0.733240	-0.364274
H	1.784003	2.802622	-0.391088
H	1.051721	1.725745	-1.600204
H	2.394131	2.790073	-2.055759
H	3.043052	-4.084012	2.220535
H	3.769798	-3.006882	3.422530
H	4.792187	-4.153386	2.527314
H	0.095763	1.367517	0.801549

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	N9	1.677171
S1	N8	1.665885
S1	O4	1.441607
S1	O3	1.430499
O2	C16	1.213822
O5	C23	1.199886
O6	C28	1.422791
O6	C25	1.318273
O7	C29	1.418682
O7	C26	1.321478
N8	C18	1.412457
N8	H37	1.017060
N9	C23	1.373672
N9	H48	1.024861
N10	C23	1.397061
N10	C24	1.371048
N10	H40	1.008907
N11	C25	1.328787
N11	C24	1.324264
N12	C26	1.323964
N12	C24	1.323865
C13	C14	1.517719
C13	C15	1.504549
C13	C16	1.484530
C13	H30	1.082709
C14	C15	1.478658
C14	H31	1.081947
C14	H32	1.081814
C15	H34	1.082108
C15	H33	1.081849
C16	C17	1.488207
C17	C18	1.404972
C17	C19	1.395054
C18	C20	1.391141
C19	C21	1.382788
C19	H35	1.082123
C20	C22	1.383653
C20	H36	1.080012
C21	C22	1.387212
C21	H38	1.081466
C22	H39	1.081893
C25	C27	1.385973
C26	C27	1.391008
C27	H41	1.079082
C28	H42	1.090677
C28	H43	1.090239
C28	H44	1.086253
C29	H45	1.090809
C29	H46	1.090251
C29	H47	1.086649

Total SCF energy

	Value	Units
Total Energy	-1782.70072412	Eh
Nuclear Repulsion	3303.68674149	Eh
Electronic Energy	-5086.38746561	Eh
One Electron Energy	-9010.91659291	Eh
Two Electron Energy	3924.52912730	Eh
Potential Energy	-3558.90320661	Eh
Kinetic Energy	1776.20248249	Eh
Virial Ratio	2.00365850
Dispersion correction	-0.034119286	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.65523	-10.04506	2.61018
y	-15.20120	13.55617	-1.64503
z	-9.10396	7.44813	-1.65583
μ [Debye]			8.90026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.70072412	Eh
Final Single Point Energy	-1782.73484341
Nuclear Repulsion	3303.68674149	Eh
Dispersion correction	-0.034119286	Eh

Report data

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