cyclosulfamuron_CONF117_water

Title:	cyclosulfamuron_CONF117_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428133
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_CONF117_water
S	-0.857262	1.362052	-1.667204
O	-3.430545	-1.596866	-1.819256
O	-0.875988	2.738944	-1.222742
O	-0.732284	1.067836	-3.075937
O	0.018945	-1.451021	-1.421020
O	3.546552	3.137464	0.994720
O	6.050500	-0.719934	1.616735
N	-2.196187	0.564278	-1.183370
N	0.403685	0.703869	-0.810898
N	1.918237	-0.977350	-0.295261
N	2.708298	1.108141	0.357334
N	3.976395	-0.857889	0.664781
C	-4.906684	-2.718286	-0.395382
C	-4.620209	-4.124382	-0.890032
C	-5.665341	-3.317607	-1.552311
C	-3.891251	-1.686032	-0.683187
C	-3.428475	-0.782861	0.398769
C	-2.576620	0.317293	0.136991
C	-3.810038	-1.019781	1.722926
C	-2.174091	1.141426	1.184699
C	-3.385406	-0.216071	2.761929
C	-2.569823	0.869443	2.482227
C	0.730357	-0.625169	-0.887764
C	2.906074	-0.196118	0.267274
C	3.691071	1.827623	0.890486
C	4.945530	-0.127185	1.198366
C	4.865303	1.252960	1.342453
C	2.341723	3.739831	0.526851
C	6.178392	-2.133255	1.475896
H	-5.450331	-2.651991	0.533945
H	-3.683495	-4.280789	-1.408645
H	-4.916246	-4.928969	-0.230991
H	-6.701928	-3.557500	-1.358480
H	-5.464582	-2.924209	-2.539608
H	-4.442996	-1.861725	1.959328
H	-1.562748	2.012930	1.006004
H	-2.476517	-0.196271	-1.818756
H	-3.692531	-0.430772	3.775473
H	-2.238188	1.522158	3.278281
H	2.127102	-1.966067	-0.341936
H	5.664828	1.836647	1.773758
H	2.456490	4.804608	0.706628
H	1.472709	3.382183	1.079158
H	2.199193	3.578530	-0.541744
H	7.155557	-2.379214	1.881555
H	6.137584	-2.439046	0.431354
H	5.413133	-2.665605	2.039062
H	1.095917	1.333975	-0.377465

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	1.660257
S1	N8	1.631949
S1	O3	1.446972
S1	O4	1.444545
O2	C16	1.229168
O5	C23	1.213466
O6	C28	1.425959
O6	C25	1.321905
O7	C29	1.426067
O7	C26	1.321871
N8	C18	1.396096
N8	H37	1.029920
N9	C23	1.370753
N9	H48	1.031544
N10	C24	1.379344
N10	C23	1.373372
N10	H40	1.011615
N11	C25	1.329567
N11	C24	1.322240
N12	C26	1.325845
N12	C24	1.319674
C13	C14	1.517845
C13	C15	1.507724
C13	C16	1.476308
C13	H30	1.078701
C14	C15	1.477092
C14	H31	1.082061
C14	H32	1.081357
C15	H34	1.081583
C15	H33	1.081495
C16	C17	1.483411
C17	C18	1.415812
C17	C19	1.398254
C18	C20	1.392450
C19	C21	1.380503
C19	H35	1.079533
C20	C22	1.383531
C20	H36	1.079440
C21	C22	1.386272
C21	H38	1.080599
C22	H39	1.081536
C25	C27	1.383233
C26	C27	1.389963
C27	H41	1.079794
C28	H44	1.090059
C28	H43	1.090019
C28	H42	1.085929
C29	H46	1.089147
C29	H47	1.089116
C29	H45	1.086235

Solvation input


CPCM Dielectric	-0.05149076Eh
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	-1782.73294174	Eh
Nuclear Repulsion	3061.20486890	Eh
Electronic Energy	-4843.93781064	Eh
One Electron Energy	-8528.02940259	Eh
Two Electron Energy	3684.09159195	Eh
Potential Energy	-3558.88045249	Eh
Kinetic Energy	1776.14751075	Eh
Virial Ratio	2.00370770
Dispersion correction	-0.024768713	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.24881	6.99266	0.74385
y	-10.92146	9.62308	-1.29838
z	10.06688	-6.01662	4.05026
μ [Debye]			10.97507

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.73294174	Eh
Final Single Point Energy	-1782.75771046
CPCM Dielectric	-0.05149076	Eh
Nuclear Repulsion	3061.2048689	Eh
Dispersion correction	-0.024768713	Eh

Report data

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