cyclosulfamuron_CONF47_water

Title:	cyclosulfamuron_CONF47_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428107
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_CONF47_water
S	-0.948923	2.143505	-0.750232
O	-2.786010	-0.842197	0.726369
O	-0.976661	3.203204	0.232681
O	-0.595770	2.414115	-2.123235
O	-0.047519	-0.530159	-1.684053
O	2.806186	2.128309	3.241284
O	5.330932	-1.650659	2.297526
N	-2.422412	1.425112	-0.726127
N	0.144809	1.068782	-0.086474
N	1.593571	-0.746411	-0.152245
N	2.173017	0.716031	1.557806
N	3.454305	-1.205565	1.069473
C	-2.289606	-2.852841	-0.384574
C	-2.741741	-3.767640	0.735721
C	-1.334965	-3.320958	0.689570
C	-2.723448	-1.444436	-0.336339
C	-3.079614	-0.770078	-1.611426
C	-2.900264	0.611632	-1.782000
C	-3.608292	-1.510450	-2.666422
C	-3.232291	1.211666	-2.987306
C	-3.940655	-0.909551	-3.868982
C	-3.740556	0.452446	-4.030230
C	0.521939	-0.089490	-0.706879
C	2.439662	-0.383650	0.874985
C	3.020121	1.033113	2.532411
C	4.287411	-0.877796	2.047386
C	4.125454	0.256779	2.833761
C	1.674994	2.941332	2.935176
C	5.534099	-2.819890	1.506754
H	-2.168468	-3.302208	-1.359501
H	-3.395356	-3.338817	1.484107
H	-2.976958	-4.784873	0.453940
H	-0.577018	-4.024515	0.373775
H	-1.001057	-2.580612	1.405407
H	-3.778812	-2.571692	-2.546366
H	-3.115606	2.279048	-3.107833
H	-2.660343	1.074453	0.200622
H	-4.356335	-1.501971	-4.672105
H	-3.997684	0.934871	-4.963386
H	1.846740	-1.599321	-0.633339
H	4.813955	0.515325	3.624475
H	1.704301	3.763042	3.644982
H	0.740055	2.396321	3.064651
H	1.732981	3.347333	1.925082
H	4.710976	-3.525562	1.612626
H	6.444935	-3.274265	1.886203
H	5.667886	-2.576420	0.453476
H	0.693908	1.375888	0.727768

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	1.670884
S1	N8	1.639463
S1	O3	1.445631
S1	O4	1.443289
O2	C16	1.223092
O5	C23	1.213812
O6	C28	1.426290
O6	C25	1.322015
O7	C29	1.426078
O7	C26	1.322431
N8	C18	1.415966
N8	H37	1.019037
N9	C23	1.367013
N9	H48	1.028987
N10	C24	1.379372
N10	C23	1.373885
N10	H40	1.011435
N11	C25	1.329654
N11	C24	1.321606
N12	C26	1.325825
N12	C24	1.320178
C13	C14	1.515369
C13	C15	1.511376
C13	C16	1.474500
C13	H30	1.080318
C14	C15	1.476710
C14	H31	1.082212
C14	H32	1.081430
C15	H34	1.082603
C15	H33	1.081297
C16	C17	1.485752
C17	C18	1.403704
C17	C19	1.393078
C18	C20	1.386739
C19	C21	1.384809
C19	H35	1.081538
C20	C22	1.386520
C20	H36	1.080484
C21	C22	1.386029
C21	H38	1.081091
C22	H39	1.081494
C25	C27	1.383932
C26	C27	1.389919
C27	H41	1.079865
C28	H44	1.090179
C28	H43	1.089914
C28	H42	1.086228
C29	H45	1.089364
C29	H47	1.089298
C29	H46	1.086306

Solvation input


CPCM Dielectric	-0.04838286Eh
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	-1782.73000710	Eh
Nuclear Repulsion	3129.77554670	Eh
Electronic Energy	-4912.50555380	Eh
One Electron Energy	-8665.58258329	Eh
Two Electron Energy	3753.07702949	Eh
Potential Energy	-3558.87392484	Eh
Kinetic Energy	1776.14391774	Eh
Virial Ratio	2.00370808
Dispersion correction	-0.027016138	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.29430	0.61882	0.91312
y	-16.19137	13.13378	-3.05759
z	3.62761	-3.01692	0.61068
μ [Debye]			8.25813

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.7300071	Eh
Final Single Point Energy	-1782.75702324
CPCM Dielectric	-0.04838286	Eh
Nuclear Repulsion	3129.7755467	Eh
Dispersion correction	-0.027016138	Eh

Report data

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