cyclosulfamuron_CONF113_water

Title:	cyclosulfamuron_CONF113_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428134
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_CONF113_water
S	-1.667942	1.718241	0.207506
O	-3.954567	-1.465551	0.087629
O	-2.459309	1.993440	1.383680
O	-1.339023	2.794026	-0.702180
O	-0.965711	-0.705473	1.748753
O	5.788937	-0.118119	2.240608
O	3.567559	3.210918	-0.109273
N	-2.451641	0.509626	-0.560942
N	-0.182867	1.104789	0.620603
N	1.261769	-0.332505	1.728428
N	3.519872	-0.235094	1.983705
N	2.400681	1.457058	0.778999
C	-4.224278	-3.390320	-1.207602
C	-5.626638	-3.621561	-0.697035
C	-4.503959	-4.328811	-0.048911
C	-3.575173	-2.102631	-0.893158
C	-2.476074	-1.594723	-1.750861
C	-1.921724	-0.305346	-1.562245
C	-1.940618	-2.397945	-2.762541
C	-0.893130	0.131775	-2.393130
C	-0.903279	-1.969737	-3.566563
C	-0.386229	-0.697482	-3.377639
C	-0.031932	-0.017126	1.392462
C	2.442735	0.335516	1.478130
C	4.666553	0.394681	1.766550
C	3.557532	2.080036	0.575326
C	4.756643	1.586648	1.057082
C	5.741438	-1.345823	2.964679
C	2.337450	3.723694	-0.616731
H	-3.988351	-3.866641	-2.145968
H	-6.101924	-2.809989	-0.162416
H	-6.278973	-4.179417	-1.355029
H	-4.362337	-5.382130	-0.248532
H	-4.188243	-4.004310	0.934024
H	-2.328610	-3.391525	-2.926663
H	-0.485402	1.126923	-2.299394
H	-3.131567	0.011471	0.030900
H	-0.508932	-2.618990	-4.335149
H	0.416190	-0.335115	-4.005780
H	1.353716	-1.176852	2.277765
H	5.696868	2.091496	0.891217
H	6.769227	-1.559531	3.244128
H	5.360461	-2.161124	2.350575
H	5.136247	-1.259605	3.866516
H	1.629198	3.940226	0.183485
H	1.887849	3.044514	-1.341647
H	2.590954	4.652856	-1.118898
H	0.667096	1.641560	0.391019

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	1.659042
S1	N8	1.632620
S1	O4	1.446731
S1	O3	1.444085
O2	C16	1.229534
O5	C23	1.213552
O6	C28	1.426111
O6	C25	1.321908
O7	C29	1.426051
O7	C26	1.321995
N8	C18	1.395564
N8	H37	1.029920
N9	C23	1.370124
N9	H48	1.031149
N10	C24	1.379704
N10	C23	1.373317
N10	H40	1.011507
N11	C25	1.326141
N11	C24	1.319631
N12	C26	1.329620
N12	C24	1.322274
C13	C15	1.517087
C13	C14	1.510220
C13	C16	1.475925
C13	H30	1.078459
C14	C15	1.476711
C14	H31	1.081833
C14	H32	1.081527
C15	H34	1.082192
C15	H33	1.081382
C16	C17	1.483794
C17	C18	1.416112
C17	C19	1.398347
C18	C20	1.392641
C19	C21	1.380538
C19	H35	1.079201
C20	C22	1.383428
C20	H36	1.079513
C21	C22	1.386242
C21	H38	1.080631
C22	H39	1.081549
C25	C27	1.390053
C26	C27	1.383253
C27	H41	1.080003
C28	H44	1.089495
C28	H43	1.089487
C28	H42	1.086330
C29	H46	1.090381
C29	H45	1.090345
C29	H47	1.086176

Solvation input


CPCM Dielectric	-0.05177466Eh
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	-1782.73319095	Eh
Nuclear Repulsion	3071.71015753	Eh
Electronic Energy	-4854.44334847	Eh
One Electron Energy	-8548.96503731	Eh
Two Electron Energy	3694.52168883	Eh
Potential Energy	-3558.87534509	Eh
Kinetic Energy	1776.14215415	Eh
Virial Ratio	2.00371087
Dispersion correction	-0.024995565	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.85549	2.23579	3.09128
y	-15.30107	12.67635	-2.62472
z	-6.30931	4.34456	-1.96475
μ [Debye]			11.45373

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.73319095	Eh
Final Single Point Energy	-1782.75818651
CPCM Dielectric	-0.05177466	Eh
Nuclear Repulsion	3071.71015753	Eh
Dispersion correction	-0.024995565	Eh

Report data

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