orthosulfamuron_CONF420_water

Title:	orthosulfamuron_CONF420_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425832
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20N6O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
orthosulfamuron_CONF420_water
S	0.672274	-1.661580	1.694347
O	0.282675	-1.353475	3.051382
O	0.639340	-3.017645	1.203646
O	2.969252	1.478860	0.664310
O	0.417998	-1.335896	-1.243504
O	-3.785137	1.360490	2.543839
O	-5.321903	2.259208	-1.742473
N	2.183639	-1.069800	1.486144
N	2.593658	1.533885	-1.557149
N	-0.363244	-0.712393	0.793423
N	-1.410401	-0.014991	-1.157270
N	-2.579684	0.681269	0.724545
N	-3.355666	1.126689	-1.458815
C	3.047789	-1.443148	0.428896
C	3.460984	-0.498402	-0.518211
C	2.975180	0.912266	-0.434241
C	3.548517	-2.737188	0.384098
C	4.413628	-0.866540	-1.463522
C	4.463155	-3.097445	-0.592155
C	4.910841	-2.158672	-1.508981
C	2.244717	2.941184	-1.506151
C	2.284794	0.884602	-2.817262
C	-0.396795	-0.737839	-0.572381
C	-2.494395	0.625258	-0.593291
C	-3.647508	1.289886	1.230988
C	-4.412265	1.735734	-0.938238
C	-4.625139	1.852914	0.430355
C	-2.788326	0.768268	3.374797
C	-5.150828	2.145511	-3.153398
H	2.267461	-0.093006	1.764600
H	3.247872	-3.457724	1.130825
H	4.777640	-0.135562	-2.173397
H	4.846133	-4.108610	-0.615662
H	5.649243	-2.426427	-2.252031
H	-1.117312	-0.204414	1.278401
H	2.501604	3.401790	-2.458899
H	2.792851	3.454824	-0.722543
H	1.175313	3.082997	-1.336415
H	2.312173	-0.194845	-2.736410
H	1.277471	1.166691	-3.126922
H	2.976631	1.197172	-3.599918
H	-5.494331	2.345849	0.839955
H	-3.117284	0.939068	4.395764
H	-1.815743	1.240196	3.234632
H	-2.710630	-0.305975	3.206248
H	-5.122669	1.104608	-3.473554
H	-4.248260	2.652629	-3.492561
H	-6.018479	2.630096	-3.592137
H	-1.401895	-0.033878	-2.168473

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	N10	1.668807
S1	N8	1.636391
S1	O2	1.445081
S1	O3	1.442492
O4	C16	1.236074
O5	C23	1.213246
O6	C28	1.426482
O6	C25	1.321932
O7	C29	1.425799
O7	C26	1.322218
N8	C14	1.415598
N8	H30	1.019162
N9	C21	1.450810
N9	C22	1.450810
N9	C16	1.338989
N10	C23	1.366453
N10	H35	1.030468
N11	C24	1.379505
N11	C23	1.375500
N11	H49	1.011415
N12	C25	1.329341
N12	C24	1.321780
N13	C26	1.326023
N13	C24	1.319982
C14	C15	1.400102
C14	C17	1.388263
C15	C16	1.494336
C15	C18	1.391643
C17	C19	1.385431
C17	H31	1.080352
C18	C20	1.385241
C18	H32	1.082015
C19	C20	1.386466
C19	H33	1.081517
C20	H34	1.081228
C21	H38	1.092038
C21	H36	1.088980
C21	H37	1.085504
C22	H40	1.090946
C22	H41	1.090362
C22	H39	1.082817
C25	C27	1.383393
C26	C27	1.389998
C27	H42	1.079931
C28	H45	1.090158
C28	H44	1.090083
C28	H43	1.086167
C29	H47	1.089417
C29	H46	1.089391
C29	H48	1.086339

Solvation input


CPCM Dielectric	-0.05334060Eh
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	-1800.02024176	Eh
Nuclear Repulsion	3191.69784647	Eh
Electronic Energy	-4991.71808823	Eh
One Electron Energy	-8812.94793208	Eh
Two Electron Energy	3821.22984385	Eh
Potential Energy	-3593.40117258	Eh
Kinetic Energy	1793.38093082	Eh
Virial Ratio	2.00370212
Dispersion correction	-0.028446168	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.47161	-3.57763	-1.10602
y	11.97195	-9.66761	2.30434
z	-14.65940	11.40622	-3.25318
μ [Debye]			10.51594

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1800.02024176	Eh
Final Single Point Energy	-1800.04868792
CPCM Dielectric	-0.0533406	Eh
Nuclear Repulsion	3191.69784647	Eh
Dispersion correction	-0.028446168	Eh

Report data

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