cyclosulfamuron_CONF42_water

Title:	cyclosulfamuron_CONF42_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428110
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_CONF42_water
S	-1.860548	2.015434	0.080849
O	-3.998114	-1.240952	-0.545569
O	-2.855057	2.219628	1.108512
O	-1.340574	3.155727	-0.642566
O	-1.504220	-0.570256	1.490685
O	5.276483	-0.939395	1.882178
O	3.493778	2.909318	-0.000478
N	-2.506833	0.913884	-0.954377
N	-0.493363	1.303022	0.691426
N	0.751984	-0.464109	1.531499
N	3.007766	-0.712655	1.705053
N	2.112486	1.246697	0.743476
C	-2.905283	-3.314113	-0.424720
C	-4.171973	-4.115797	-0.218088
C	-3.427727	-3.631965	0.960716
C	-3.029621	-1.916902	-0.874358
C	-1.950343	-1.332921	-1.710727
C	-1.703964	0.054632	-1.724568
C	-1.159723	-2.156557	-2.512688
C	-0.661380	0.564778	-2.489171
C	-0.134089	-1.643401	-3.285659
C	0.122259	-0.281413	-3.256198
C	-0.490747	0.052720	1.254856
C	2.010801	0.057275	1.311639
C	4.226568	-0.226536	1.512430
C	3.340624	1.721400	0.558821
C	4.468346	1.014394	0.934457
C	5.074611	-2.220831	2.475154
C	2.335818	3.636052	-0.406525
H	-2.028018	-3.863936	-0.731328
H	-5.105983	-3.632664	-0.473387
H	-4.115772	-5.164701	-0.475408
H	-2.842653	-4.338975	1.532799
H	-3.837159	-2.809440	1.531717
H	-1.355735	-3.219081	-2.548779
H	-0.470382	1.628444	-2.515683
H	-3.335020	0.449573	-0.574583
H	0.459750	-2.301928	-3.903682
H	0.925195	0.135794	-3.848369
H	0.734359	-1.379473	1.961641
H	5.466673	1.398880	0.786638
H	6.068530	-2.599881	2.695192
H	4.573437	-2.905639	1.792094
H	4.504886	-2.151869	3.401025
H	1.676906	3.850208	0.434944
H	1.786149	3.109328	-1.187322
H	2.704093	4.574395	-0.810919
H	0.424584	1.728052	0.487428

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	1.658171
S1	N8	1.644016
S1	O4	1.447056
S1	O3	1.444588
O2	C16	1.225965
O5	C23	1.212783
O6	C28	1.426342
O6	C25	1.321818
O7	C29	1.426144
O7	C26	1.321900
N8	C18	1.405741
N8	H37	1.022605
N9	C23	1.371392
N9	H48	1.031936
N10	C24	1.380145
N10	C23	1.374054
N10	H40	1.011545
N11	C25	1.326233
N11	C24	1.319661
N12	C26	1.329573
N12	C24	1.322072
C13	C15	1.514401
C13	C14	1.513241
C13	C16	1.473035
C13	H30	1.079772
C14	C15	1.475661
C14	H31	1.082114
C14	H32	1.081467
C15	H34	1.081769
C15	H33	1.081413
C16	C17	1.485055
C17	C18	1.409325
C17	C19	1.395205
C18	C20	1.389909
C19	C21	1.383018
C19	H35	1.081055
C20	C22	1.385085
C20	H36	1.081003
C21	C22	1.386216
C21	H38	1.080858
C22	H39	1.081404
C25	C27	1.390114
C26	C27	1.383010
C27	H41	1.079971
C28	H43	1.089361
C28	H44	1.089302
C28	H42	1.086265
C29	H46	1.090513
C29	H45	1.089999
C29	H47	1.086116

Solvation input


CPCM Dielectric	-0.05081142Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1782.73230537	Eh
Nuclear Repulsion	3165.37886299	Eh
Electronic Energy	-4948.11116836	Eh
One Electron Energy	-8735.86609800	Eh
Two Electron Energy	3787.75492964	Eh
Potential Energy	-3558.88156352	Eh
Kinetic Energy	1776.14925815	Eh
Virial Ratio	2.00370636
Dispersion correction	-0.027695885	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.10109	-1.95301	4.14808
y	-16.48296	13.40343	-3.07953
z	-2.65511	1.62120	-1.03392
μ [Debye]			13.39194

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.73230537	Eh
Final Single Point Energy	-1782.76000125
CPCM Dielectric	-0.05081142	Eh
Nuclear Repulsion	3165.37886299	Eh
Dispersion correction	-0.027695885	Eh

Report data

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