cyclosulfamuron_CONF122_gas

Title:	cyclosulfamuron_CONF122_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428238
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_CONF122_gas
S	-1.758356	2.005709	0.542992
O	-4.233672	-1.021405	-0.376534
O	-2.509139	2.066439	1.764919
O	-1.216109	3.197887	-0.066023
O	-1.397818	-0.918787	1.250201
O	3.671081	2.701516	0.335339
O	5.352019	-1.413554	1.676390
N	-2.704342	1.182941	-0.525625
N	-0.390379	1.054483	0.715344
N	0.855795	-0.818212	1.286398
N	2.251520	0.975949	0.799262
N	3.099457	-1.118399	1.479658
C	-3.202615	-3.038793	-0.983172
C	-4.432499	-3.894097	-0.772796
C	-3.487527	-3.695803	0.345907
C	-3.380594	-1.569535	-1.048792
C	-2.492062	-0.781241	-1.945332
C	-2.184126	0.564869	-1.668490
C	-1.981653	-1.357760	-3.107339
C	-1.356594	1.272477	-2.536718
C	-1.169767	-0.648940	-3.972540
C	-0.851206	0.666378	-3.672722
C	-0.401786	-0.257228	1.096424
C	2.118090	-0.284533	1.180680
C	3.489927	1.449489	0.710438
C	4.327735	-0.631728	1.386775
C	4.601564	0.674754	0.996743
C	2.534044	3.504205	0.048364
C	5.092865	-2.746985	2.085674
H	-2.396494	-3.469870	-1.559974
H	-5.382003	-3.377045	-0.735383
H	-4.453710	-4.849090	-1.280605
H	-2.833536	-4.509833	0.627439
H	-3.774881	-3.039701	1.155688
H	-2.243224	-2.378256	-3.352973
H	-1.133757	2.310229	-2.336965
H	-3.449120	0.653213	-0.072038
H	-0.794761	-1.115429	-4.872929
H	-0.219673	1.237852	-4.340049
H	0.830700	-1.785838	1.570283
H	5.607453	1.058631	0.925912
H	2.925875	4.477265	-0.233937
H	1.885004	3.620242	0.917288
H	1.947559	3.101236	-0.778319
H	4.591764	-3.319570	1.304669
H	4.483047	-2.782603	2.988687
H	6.066427	-3.185243	2.288105
H	0.520153	1.506226	0.587621

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	1.675081
S1	N8	1.647355
S1	O4	1.444375
S1	O3	1.435433
O2	C16	1.216602
O5	C23	1.205565
O6	C28	1.421097
O6	C25	1.319503
O7	C29	1.418701
O7	C26	1.320714
N8	C18	1.399564
N8	H37	1.020317
N9	C23	1.365993
N9	H48	1.024428
N10	C23	1.390073
N10	C24	1.374547
N10	H40	1.008722
N11	C25	1.328827
N11	C24	1.323668
N12	C26	1.324441
N12	C24	1.322044
C13	C14	1.512752
C13	C15	1.509731
C13	C16	1.481453
C13	H30	1.080907
C14	C15	1.477765
C14	H32	1.081819
C14	H31	1.081804
C15	H33	1.081485
C15	H34	1.081105
C16	C17	1.488180
C17	C18	1.408360
C17	C19	1.393970
C18	C20	1.392601
C19	C21	1.382084
C19	H35	1.081743
C20	C22	1.383213
C20	H36	1.080040
C21	C22	1.386158
C21	H38	1.081176
C22	H39	1.082008
C25	C27	1.384890
C26	C27	1.390684
C27	H41	1.078977
C28	H44	1.090758
C28	H43	1.090755
C28	H42	1.086311
C29	H45	1.090378
C29	H46	1.090220
C29	H47	1.086679

Total SCF energy

	Value	Units
Total Energy	-1782.70867188	Eh
Nuclear Repulsion	3127.63257329	Eh
Electronic Energy	-4910.34124517	Eh
One Electron Energy	-8659.61711752	Eh
Two Electron Energy	3749.27587235	Eh
Potential Energy	-3558.91418499	Eh
Kinetic Energy	1776.20551312	Eh
Virial Ratio	2.00366126
Dispersion correction	-0.026517765	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.19960	-1.83283	2.36677
y	-15.30074	13.53809	-1.76265
z	-6.41116	5.28588	-1.12528
μ [Debye]			8.02773

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.70867188	Eh
Final Single Point Energy	-1782.73518964
Nuclear Repulsion	3127.63257329	Eh
Dispersion correction	-0.026517765	Eh

Report data

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