cyclosulfamuron_CONF7_water

Title:	cyclosulfamuron_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428096
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_CONF7_water
S	-2.111076	2.244656	0.471935
O	-3.275540	-1.335328	-0.791380
O	-3.339585	2.292118	1.224426
O	-1.486900	3.467938	0.023048
O	-2.120936	-0.287831	2.056719
O	3.135048	2.257733	-0.212939
O	4.091558	-2.237484	0.416226
N	-2.393879	1.253453	-0.827394
N	-0.898616	1.497077	1.346178
N	0.114637	-0.535984	1.871930
N	1.631496	0.903943	0.857675
N	2.107499	-1.386334	1.169907
C	-1.662317	-2.954215	-0.238512
C	-2.582248	-4.148632	-0.390450
C	-2.450560	-3.504791	0.930081
C	-2.096946	-1.662292	-0.797804
C	-1.072924	-0.750712	-1.377674
C	-1.276532	0.641773	-1.445796
C	0.095442	-1.277626	-1.928954
C	-0.338686	1.447906	-2.077521
C	1.041342	-0.466034	-2.531750
C	0.817715	0.898830	-2.609567
C	-1.046122	0.193562	1.773237
C	1.338985	-0.318637	1.263590
C	2.797643	1.062251	0.237936
C	3.272451	-1.209821	0.561190
C	3.683782	0.015776	0.052617
C	2.257798	3.359616	0.007914
C	3.691329	-3.517229	0.901235
H	-0.603511	-3.165714	-0.230254
H	-3.495037	-3.993637	-0.950815
H	-2.097799	-5.100262	-0.560838
H	-1.869642	-3.999565	1.696496
H	-3.269996	-2.901197	1.295405
H	0.263894	-2.345376	-1.913506
H	-0.515089	2.510184	-2.166676
H	-3.172268	0.616671	-0.664449
H	1.937538	-0.901711	-2.950300
H	1.537385	1.543453	-3.095530
H	-0.030359	-1.484074	2.194145
H	4.632036	0.145555	-0.447734
H	2.071385	3.522413	1.069318
H	1.311090	3.233692	-0.516849
H	2.768233	4.227781	-0.399034
H	3.545572	-3.511968	1.980746
H	4.506905	-4.190893	0.654187
H	2.780166	-3.864941	0.415437
H	0.064063	1.769310	1.091189

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	1.671297
S1	N8	1.658528
S1	O4	1.444823
S1	O3	1.441433
O2	C16	1.223123
O5	C23	1.211332
O6	C28	1.425654
O6	C25	1.321479
O7	C29	1.425891
O7	C26	1.322135
N8	C18	1.415994
N8	H37	1.018789
N9	C23	1.379597
N9	H48	1.032415
N10	C24	1.384321
N10	C23	1.374532
N10	H40	1.011791
N11	C25	1.330051
N11	C24	1.320996
N12	C26	1.326200
N12	C24	1.318851
C13	C14	1.515253
C13	C15	1.513298
C13	C16	1.473355
C13	H30	1.079755
C14	C15	1.475017
C14	H31	1.082227
C14	H32	1.081352
C15	H33	1.081508
C15	H34	1.081325
C16	C17	1.488573
C17	C18	1.408940
C17	C19	1.395216
C18	C20	1.388698
C19	C21	1.384475
C19	H35	1.081067
C20	C22	1.386297
C20	H36	1.080510
C21	C22	1.385250
C21	H38	1.080817
C22	H39	1.081491
C25	C27	1.383725
C26	C27	1.389218
C27	H41	1.079990
C28	H42	1.089877
C28	H43	1.089720
C28	H44	1.086214
C29	H47	1.089551
C29	H45	1.089319
C29	H46	1.086287

Solvation input


CPCM Dielectric	-0.05223660Eh
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	-1782.72757367	Eh
Nuclear Repulsion	3344.20867498	Eh
Electronic Energy	-5126.93624865	Eh
One Electron Energy	-9092.45946367	Eh
Two Electron Energy	3965.52321502	Eh
Potential Energy	-3558.87207642	Eh
Kinetic Energy	1776.14450275	Eh
Virial Ratio	2.00370638
Dispersion correction	-0.035615791	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.57675	-5.72027	4.85648
y	-16.70532	13.77974	-2.92558
z	-4.28678	3.04241	-1.24437
μ [Debye]			14.75401

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.72757367	Eh
Final Single Point Energy	-1782.76318946
CPCM Dielectric	-0.0522366	Eh
Nuclear Repulsion	3344.20867498	Eh
Dispersion correction	-0.035615791	Eh

Report data

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