triasulfuron_CONF4_water

Title:	triasulfuron_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428782
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16ClN5O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
triasulfuron_CONF4_water
Cl	1.071201	-2.050411	1.490945
S	-1.742406	1.334634	-1.363550
O	-1.684954	-1.084264	0.304453
O	-1.723949	0.291869	-2.373972
O	-2.021652	2.697707	-1.772638
O	-0.597828	2.768019	0.955712
O	2.997694	-1.408561	-2.052966
N	-0.219689	1.263316	-0.699478
N	1.409671	1.737058	0.888562
N	3.434738	0.746739	1.235378
N	2.174587	0.197026	-0.669339
N	4.231742	-0.867050	-0.282330
C	-2.856456	0.907296	-0.068151
C	-2.751909	-0.329530	0.587003
C	-3.900080	1.781026	0.208289
C	-3.745596	-0.678454	1.498415
C	-4.871489	1.427562	1.127389
C	-4.790461	0.194990	1.757166
C	-1.572842	-2.374023	0.891738
C	0.138252	1.974653	0.406551
C	-0.211984	-2.927947	0.586783
C	2.366711	0.855802	0.462568
C	4.344661	-0.127930	0.813235
C	3.121650	-0.670507	-0.975876
C	5.554560	-0.316582	1.653155
C	1.800609	-1.304996	-2.827990
H	-3.962092	2.734482	-0.296598
H	-3.721529	-1.627882	2.013845
H	0.447554	0.583515	-1.088211
H	-5.684672	2.106026	1.342198
H	-5.550165	-0.098873	2.469158
H	-1.724191	-2.332595	1.972343
H	-2.324808	-3.045877	0.466022
H	1.634138	2.242183	1.737244
H	0.027952	-2.870959	-0.473021
H	-0.173275	-3.967630	0.902506
H	5.343991	-1.068623	2.417411
H	6.395409	-0.672011	1.063066
H	5.827517	0.602467	2.166409
H	0.927640	-1.598924	-2.244933
H	1.661000	-0.298217	-3.219717
H	1.927615	-1.997325	-3.655042

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C21	1.798372
S2	C13	1.761188
S2	N8	1.662752
S2	O4	1.452120
S2	O5	1.450276
O3	C19	1.421602
O3	C14	1.337105
O6	C20	1.213598
O7	C26	1.429825
O7	C24	1.311568
N8	C20	1.362873
N8	H29	1.028813
N9	C20	1.380323
N9	C22	1.368944
N9	H34	1.012817
N10	C23	1.330868
N10	C22	1.322804
N11	C22	1.323673
N11	C24	1.320419
N12	C23	1.326390
N12	C24	1.323608
C13	C14	1.403530
C13	C15	1.388875
C14	C16	1.392779
C15	C17	1.383227
C15	H27	1.080664
C16	C18	1.386218
C16	H28	1.080584
C17	C18	1.386513
C17	H30	1.080612
C18	H31	1.081868
C19	C21	1.500588
C19	H33	1.094566
C19	H32	1.091939
C21	H35	1.088118
C21	H36	1.087253
C23	C25	1.484894
C25	H37	1.092700
C25	H39	1.087468
C25	H38	1.086997
C26	H40	1.090149
C26	H41	1.089286
C26	H42	1.086032

Solvation input


CPCM Dielectric	-0.05975816Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2051.61076889	Eh
Nuclear Repulsion	2948.55975325	Eh
Electronic Energy	-5000.17052214	Eh
One Electron Energy	-8680.64365308	Eh
Two Electron Energy	3680.47313094	Eh
Potential Energy	-4096.81902076	Eh
Kinetic Energy	2045.20825187	Eh
Virial Ratio	2.00313050
Dispersion correction	-0.025857689	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.40579	0.07252	-0.33327
y	-9.02742	5.81784	-3.20958
z	2.65340	-0.89801	1.75539
μ [Debye]			9.33704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2051.61076889	Eh
Final Single Point Energy	-2051.63662658
CPCM Dielectric	-0.05975816	Eh
Nuclear Repulsion	2948.55975325	Eh
Dispersion correction	-0.025857689	Eh

Report data

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