cyclosulfamuron_CONF108_water

Title:	cyclosulfamuron_CONF108_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428135
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_CONF108_water
S	-1.564429	1.704113	0.675157
O	-4.001199	-1.291515	0.025698
O	-2.255785	1.734642	1.942267
O	-1.231888	2.946634	0.013247
O	-0.920477	-1.027110	1.593178
O	3.719975	2.956677	0.216296
O	5.862726	-0.795950	1.912230
N	-2.471717	0.744813	-0.286563
N	-0.097151	0.943373	0.818073
N	1.320218	-0.759877	1.505846
N	2.507196	1.121435	0.836208
N	3.586345	-0.789509	1.702121
C	-4.424370	-2.884704	-1.629222
C	-5.778611	-3.219956	-1.052165
C	-4.619404	-4.059538	-0.688944
C	-3.715321	-1.704965	-1.096184
C	-2.666421	-1.039323	-1.907889
C	-2.051563	0.163889	-1.484808
C	-2.241284	-1.604927	-3.113960
C	-1.074221	0.756337	-2.280713
C	-1.253061	-1.027510	-3.886120
C	-0.675292	0.159490	-3.463169
C	0.031008	-0.322364	1.326969
C	2.521308	-0.102796	1.334730
C	3.682733	1.727614	0.701803
C	4.751486	-0.172718	1.559684
C	4.872509	1.117021	1.055289
C	2.495568	3.596621	-0.137642
C	5.779416	-2.115019	2.447839
H	-4.287170	-3.138668	-2.668360
H	-6.183503	-2.549686	-0.306086
H	-6.501547	-3.613218	-1.753814
H	-4.523587	-5.041850	-1.130716
H	-4.206870	-3.964424	0.306887
H	-2.677448	-2.529086	-3.461281
H	-0.623773	1.696721	-2.000637
H	-3.126440	0.139901	0.229854
H	-0.943747	-1.495214	-4.809893
H	0.089131	0.637791	-4.060231
H	1.391635	-1.697255	1.879067
H	5.828076	1.608670	0.949122
H	2.772184	4.585910	-0.490440
H	1.833497	3.703754	0.721782
H	1.982686	3.067647	-0.941498
H	6.802762	-2.405954	2.667139
H	5.354065	-2.815592	1.730306
H	5.195650	-2.140235	3.367201
H	0.769497	1.472975	0.638497

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	1.658932
S1	N8	1.633503
S1	O4	1.446571
S1	O3	1.443770
O2	C16	1.229344
O5	C23	1.213614
O6	C28	1.426174
O6	C25	1.322006
O7	C29	1.426100
O7	C26	1.321954
N8	C18	1.396350
N8	H37	1.030178
N9	C23	1.370215
N9	H48	1.031409
N10	C24	1.379729
N10	C23	1.373127
N10	H40	1.011470
N11	C25	1.329438
N11	C24	1.321917
N12	C26	1.325999
N12	C24	1.319415
C13	C15	1.517365
C13	C14	1.509754
C13	C16	1.476030
C13	H30	1.078485
C14	C15	1.476682
C14	H31	1.081588
C14	H32	1.081482
C15	H34	1.082086
C15	H33	1.081333
C16	C17	1.483959
C17	C18	1.415898
C17	C19	1.398305
C18	C20	1.392716
C19	C21	1.380661
C19	H35	1.079324
C20	C22	1.383320
C20	H36	1.079661
C21	C22	1.386244
C21	H38	1.080638
C22	H39	1.081479
C25	C27	1.383236
C26	C27	1.390139
C27	H41	1.079860
C28	H44	1.090434
C28	H43	1.090149
C28	H42	1.086129
C29	H47	1.089332
C29	H46	1.089302
C29	H45	1.086265

Solvation input


CPCM Dielectric	-0.05195084Eh
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	-1782.73312400	Eh
Nuclear Repulsion	3073.63381526	Eh
Electronic Energy	-4856.36693926	Eh
One Electron Energy	-8552.81371869	Eh
Two Electron Energy	3696.44677944	Eh
Potential Energy	-3558.88338973	Eh
Kinetic Energy	1776.15026573	Eh
Virial Ratio	2.00370625
Dispersion correction	-0.025049505	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.17700	3.00422	2.82722
y	-13.60710	11.35908	-2.24803
z	-9.32272	6.64007	-2.68265
μ [Debye]			11.43622

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.733124	Eh
Final Single Point Energy	-1782.7581735
CPCM Dielectric	-0.05195084	Eh
Nuclear Repulsion	3073.63381526	Eh
Dispersion correction	-0.025049505	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License