cyclosulfamuron_CONF37_gas

Title:	cyclosulfamuron_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428216
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_CONF37_gas
S	-0.578691	-2.113358	1.530489
O	-4.079586	-1.366245	-0.306824
O	0.542249	-3.017613	1.422258
O	-1.337267	-2.004769	2.744293
O	-1.776287	0.598846	0.910533
O	3.770253	4.473099	0.439258
O	4.478267	-0.074465	1.058304
N	-1.676643	-2.400729	0.338224
N	0.120805	-0.646627	1.119194
N	0.216648	1.645901	0.765284
N	1.988443	3.059228	0.600003
N	2.355798	0.750148	0.916285
C	-4.039409	0.414342	-1.834710
C	-4.703670	1.382300	-0.884478
C	-5.536878	0.623411	-1.840301
C	-3.511637	-0.836846	-1.243069
C	-2.266309	-1.422669	-1.810277
C	-1.391892	-2.188820	-1.016233
C	-1.970417	-1.258123	-3.162526
C	-0.244099	-2.732479	-1.587397
C	-0.836016	-1.808567	-3.728529
C	0.030867	-2.536858	-2.928835
C	-0.573954	0.515728	0.940243
C	1.581003	1.812218	0.763139
C	3.299264	3.248967	0.594330
C	3.668311	0.956300	0.907819
C	4.218925	2.216669	0.745518
C	2.847835	5.541876	0.299229
C	3.916799	-1.368189	1.234392
H	-3.475903	0.858226	-2.643346
H	-4.721705	1.097996	0.158431
H	-4.523301	2.432712	-1.068490
H	-5.953817	1.135521	-2.697158
H	-6.140265	-0.188148	-1.456206
H	-2.654913	-0.705586	-3.792248
H	0.418666	-3.336180	-0.985363
H	-2.629041	-2.153859	0.607010
H	-0.633884	-1.676441	-4.782407
H	0.921601	-2.978698	-3.355576
H	-0.311124	2.495214	0.632251
H	5.284542	2.385774	0.740360
H	2.197617	5.632177	1.169635
H	2.226033	5.426059	-0.588798
H	3.452533	6.439611	0.203781
H	4.761799	-2.044550	1.325872
H	3.308162	-1.669837	0.380934
H	3.310867	-1.431323	2.139129
H	1.144080	-0.596655	1.106931

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	1.676233
S1	N8	1.646079
S1	O3	1.444264
S1	O4	1.435461
O2	C16	1.216299
O5	C23	1.205569
O6	C28	1.418713
O6	C25	1.320749
O7	C29	1.421258
O7	C26	1.319527
N8	C18	1.400194
N8	H37	1.019928
N9	C23	1.365937
N9	H48	1.024568
N10	C23	1.390307
N10	C24	1.374456
N10	H40	1.008749
N11	C25	1.324494
N11	C24	1.321989
N12	C26	1.328631
N12	C24	1.323538
C13	C15	1.512003
C13	C14	1.510340
C13	C16	1.481234
C13	H30	1.080955
C14	C15	1.477750
C14	H32	1.081554
C14	H31	1.081117
C15	H33	1.081803
C15	H34	1.081773
C16	C17	1.488541
C17	C18	1.407870
C17	C19	1.393989
C18	C20	1.392560
C19	C21	1.382105
C19	H35	1.081842
C20	C22	1.383232
C20	H36	1.079888
C21	C22	1.386147
C21	H38	1.081191
C22	H39	1.082006
C25	C27	1.390782
C26	C27	1.384936
C27	H41	1.078964
C28	H43	1.090249
C28	H42	1.090204
C28	H44	1.086599
C29	H46	1.090789
C29	H47	1.090728
C29	H45	1.086213

Total SCF energy

	Value	Units
Total Energy	-1782.70871372	Eh
Nuclear Repulsion	3125.06738181	Eh
Electronic Energy	-4907.77609553	Eh
One Electron Energy	-8654.50037367	Eh
Two Electron Energy	3746.72427815	Eh
Potential Energy	-3558.91446384	Eh
Kinetic Energy	1776.20575012	Eh
Virial Ratio	2.00366115
Dispersion correction	-0.026456724	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.81388	4.15896	1.34508
y	11.09751	-9.09224	2.00527
z	-12.63050	10.63092	-1.99958
μ [Debye]			7.96872

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.70871372	Eh
Final Single Point Energy	-1782.73517044
Nuclear Repulsion	3125.06738181	Eh
Dispersion correction	-0.026456724	Eh

Report data

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