cyclosulfamuron_CONF156_gas

Title:	cyclosulfamuron_CONF156_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428231
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_CONF156_gas
S	-1.929831	0.862937	0.739697
O	-2.814498	-3.064708	-0.726802
O	-2.051588	-0.513529	1.147979
O	-2.596495	1.937906	1.415403
O	-0.232597	3.150823	-0.212604
O	2.529348	-2.053437	1.946679
O	6.016576	0.931089	1.238536
N	-2.368062	0.984823	-0.860124
N	-0.273795	1.093542	0.761449
N	1.724922	2.215039	0.416834
N	2.101949	0.061853	1.206054
N	3.868552	1.579068	0.829249
C	-4.345989	-1.277913	-0.883260
C	-5.052280	-1.507797	0.428269
C	-5.560054	-2.172579	-0.792253
C	-3.031090	-1.931660	-1.087909
C	-1.984655	-1.205977	-1.886344
C	-1.712642	0.162170	-1.809639
C	-1.257741	-1.973808	-2.795201
C	-0.774861	0.738653	-2.661792
C	-0.337201	-1.398731	-3.652520
C	-0.105575	-0.032740	-3.594962
C	0.344282	2.215130	0.289857
C	2.593640	1.234430	0.841900
C	2.973883	-0.865579	1.589980
C	4.726589	0.648904	1.223709
C	4.337928	-0.624466	1.624788
C	1.132423	-2.318491	1.876200
C	6.433027	2.225172	0.832220
H	-4.485233	-0.311350	-1.345940
H	-4.526883	-2.108820	1.157516
H	-5.596576	-0.668613	0.839845
H	-6.467681	-1.802754	-1.250541
H	-5.395882	-3.236379	-0.898706
H	-1.445457	-3.038039	-2.838979
H	-0.564281	1.798042	-2.582147
H	-2.424294	1.963216	-1.123817
H	0.194248	-2.013447	-4.366363
H	0.608383	0.431638	-4.261998
H	2.167935	3.067164	0.107889
H	5.048701	-1.373541	1.937675
H	0.560328	-1.670809	2.541560
H	1.013307	-3.349052	2.197297
H	0.747073	-2.215306	0.861110
H	7.515742	2.226567	0.924941
H	6.012511	3.004314	1.468564
H	6.156271	2.433411	-0.201648
H	0.318871	0.314361	1.069555

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	1.672156
S1	N8	1.663229
S1	O3	1.440895
S1	O4	1.434077
O2	C16	1.208763
O5	C23	1.208626
O6	C28	1.423594
O6	C25	1.317517
O7	C29	1.418864
O7	C26	1.320574
N8	C18	1.417008
N8	H37	1.014864
N9	C23	1.364690
N9	H48	1.026307
N10	C23	1.386467
N10	C24	1.377297
N10	H40	1.008873
N11	C25	1.329586
N11	C24	1.322613
N12	C26	1.325531
N12	C24	1.320733
C13	C15	1.510849
C13	C14	1.507250
C13	C16	1.482641
C13	H30	1.080604
C14	C15	1.479677
C14	H32	1.081611
C14	H31	1.081236
C15	H33	1.081936
C15	H34	1.081645
C16	C17	1.503044
C17	C18	1.397033
C17	C19	1.394270
C18	C20	1.392096
C19	C21	1.383150
C19	H35	1.081546
C20	C22	1.383401
C20	H36	1.083048
C21	C22	1.386685
C21	H38	1.081613
C22	H39	1.081813
C25	C27	1.385628
C26	C27	1.390465
C27	H41	1.078986
C28	H44	1.090665
C28	H42	1.090637
C28	H43	1.085978
C29	H47	1.090340
C29	H46	1.090335
C29	H45	1.086679

Total SCF energy

	Value	Units
Total Energy	-1782.70280064	Eh
Nuclear Repulsion	3151.07196723	Eh
Electronic Energy	-4933.77476786	Eh
One Electron Energy	-8706.39679183	Eh
Two Electron Energy	3772.62202396	Eh
Potential Energy	-3558.91248205	Eh
Kinetic Energy	1776.20968142	Eh
Virial Ratio	2.00365560
Dispersion correction	-0.027980563	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.53797	2.55502	2.01705
y	-6.69567	7.06473	0.36906
z	-5.43922	4.41902	-1.02020
μ [Debye]			5.82150

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.70280064	Eh
Final Single Point Energy	-1782.7307812
Nuclear Repulsion	3151.07196723	Eh
Dispersion correction	-0.027980563	Eh

Report data

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