topramezone_CONF4_water

Title:	topramezone_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376013
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H17N3O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
topramezone_CONF4_water
S	3.230230	-1.782953	0.182163
O	4.303414	2.472096	-0.227795
O	3.007304	-3.228990	0.159452
O	3.929690	-1.186510	-0.955504
O	-2.499927	1.527374	1.581144
O	-5.270857	1.267027	0.942230
N	3.395702	1.688666	0.431426
N	-5.390376	-0.401578	-0.643827
N	-4.595604	-1.265511	-1.328170
C	1.440158	0.354180	0.075437
C	1.632057	-1.000271	0.359574
C	0.164186	0.916709	0.204870
C	2.549916	1.212369	-0.388849
C	-0.892060	0.084193	0.600868
C	2.754997	1.652334	-1.803851
C	0.585116	-1.809832	0.762162
C	-0.679129	-1.260351	0.870615
C	4.066538	2.410494	-1.652493
C	-0.067849	2.361848	-0.133604
C	-2.280422	0.609513	0.792875
C	-3.342201	-0.002063	0.053591
C	4.095111	-1.384805	1.676512
C	-4.686283	0.362114	0.183755
C	-3.379115	-1.030347	-0.919099
C	-6.823795	-0.394126	-0.824365
H	2.821116	0.803899	-2.483206
H	1.926672	2.277578	-2.142057
H	0.733978	-2.856048	0.987180
H	-1.502339	-1.890544	1.181256
H	4.902161	1.890534	-2.122987
H	4.022610	3.429030	-2.035209
H	0.851646	2.941392	-0.125861
H	-0.508632	2.453798	-1.128174
H	-0.744967	2.839439	0.567689
H	3.544246	-1.783917	2.525827
H	5.078501	-1.852418	1.619214
H	4.199425	-0.306497	1.765671
H	-2.551293	-1.589744	-1.327102
H	-7.332560	-0.769530	0.061668
H	-7.060982	-1.036774	-1.665668
H	-7.178308	0.610818	-1.042580
H	-4.582822	1.719509	1.461557

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	O3	1.463296
S1	O4	1.462626
S1	C11	1.788358
S1	C22	1.771897
O2	C18	1.445569
O2	N7	1.368311
O5	C20	1.229642
O6	H42	0.973567
O6	C23	1.317527
N7	C13	1.270852
N8	N9	1.358811
N8	C25	1.444763
N8	C23	1.328106
N9	C24	1.304794
C10	C11	1.397174
C10	C13	1.477705
C10	C12	1.400463
C11	C16	1.383312
C12	C14	1.401982
C12	C19	1.502275
C13	C15	1.495947
C14	C20	1.496789
C14	C17	1.387769
C15	H26	1.088915
C15	C18	1.522451
C15	H27	1.091529
C16	H28	1.080445
C16	C17	1.382753
C17	H29	1.082273
C18	H31	1.088952
C18	H30	1.090866
C19	H34	1.085538
C19	H33	1.091748
C19	H32	1.086923
C20	C21	1.431063
C21	C24	1.415930
C21	C23	1.398615
C22	H37	1.087005
C22	H35	1.088154
C22	H36	1.090413
C24	H38	1.079204
C25	H40	1.084917
C25	H39	1.088496
C25	H41	1.087754

Solvation input


CPCM Dielectric	-0.05224399Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-1558.57938810	Eh
Nuclear Repulsion	2407.57427651	Eh
Electronic Energy	-3966.15366461	Eh
One Electron Energy	-6917.93745460	Eh
Two Electron Energy	2951.78378999	Eh
Potential Energy	-3111.48459873	Eh
Kinetic Energy	1552.90521063	Eh
Virial Ratio	2.00365391
Dispersion correction	-0.022942354	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.46891	0.93155	-2.53735
y	6.48824	-5.50593	0.98230
z	-3.76819	3.62271	-0.14549
μ [Debye]			6.92576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1558.5793881	Eh
Final Single Point Energy	-1558.60233046
CPCM Dielectric	-0.05224399	Eh
Nuclear Repulsion	2407.57427651	Eh
Dispersion correction	-0.022942354	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License