topramezone_CONF7_water

Title:	topramezone_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376010
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_CONF7_water
S	3.331692	-1.690453	0.363845
O	3.971633	2.498591	-0.863810
O	3.246632	-3.132016	0.599331
O	3.863715	-1.242978	-0.923444
O	-2.570747	0.982775	2.168219
O	-5.289374	1.058532	1.093458
N	3.208734	1.779887	0.016046
N	-5.165476	-0.068081	-0.923065
N	-4.264866	-0.702522	-1.719587
C	1.357720	0.258108	0.105791
C	1.694026	-1.011548	0.583185
C	0.051048	0.729818	0.275449
C	2.332894	1.105723	-0.611365
C	-0.876653	-0.095781	0.915734
C	2.351396	1.308644	-2.092968
C	0.764852	-1.818582	1.217388
C	-0.528111	-1.354111	1.377383
C	3.593648	2.179536	-2.222001
C	-0.372699	2.074392	-0.240456
C	-2.282406	0.373100	1.141538
C	-3.243431	0.060563	0.135034
C	4.290076	-0.981701	1.674911
C	-4.599184	0.402058	0.183770
C	-3.122866	-0.628977	-1.094001
C	-6.542350	0.040880	-1.341333
H	2.427405	0.363161	-2.628041
H	1.437587	1.802203	-2.430084
H	1.028809	-2.800546	1.582517
H	-1.265427	-1.981265	1.861327
H	4.421492	1.653593	-2.699555
H	3.413143	3.112411	-2.754098
H	-1.047763	2.573362	0.453083
H	0.468903	2.744839	-0.396624
H	-0.899097	1.973871	-1.191567
H	4.303217	0.101037	1.580420
H	3.857895	-1.273551	2.629819
H	5.302578	-1.377318	1.589162
H	-2.233752	-1.066419	-1.522127
H	-7.134502	0.487621	-0.549135
H	-6.940554	-0.947451	-1.557762
H	-6.620172	0.662130	-2.231190
H	-4.692829	1.301120	1.821332

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	1.463145
S1	O4	1.463009
S1	C11	1.786329
S1	C22	1.771926
O2	C18	1.445459
O2	N7	1.368465
O5	C20	1.228380
O6	H42	0.971862
O6	C23	1.317138
N7	C13	1.270920
N8	N9	1.359434
N8	C25	1.443123
N8	C23	1.329211
N9	C24	1.304197
C10	C13	1.477744
C10	C11	1.397510
C10	C12	1.399531
C11	C16	1.384515
C12	C19	1.501199
C12	C14	1.397214
C13	C15	1.495549
C14	C20	1.498992
C14	C17	1.384917
C15	C18	1.522594
C15	H27	1.091922
C15	H26	1.089045
C16	H28	1.080391
C16	C17	1.383143
C17	H29	1.082201
C18	H31	1.089020
C18	H30	1.090871
C19	H33	1.087282
C19	H34	1.091701
C19	H32	1.088889
C20	C21	1.426288
C21	C24	1.414400
C21	C23	1.398950
C22	H35	1.086933
C22	H37	1.090425
C22	H36	1.088029
C24	H38	1.079431
C25	H40	1.087293
C25	H41	1.088050
C25	H39	1.085265

Solvation input


CPCM Dielectric	-0.05435703Eh
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	-1558.57941453	Eh
Nuclear Repulsion	2418.38917981	Eh
Electronic Energy	-3976.96859435	Eh
One Electron Energy	-6939.44411886	Eh
Two Electron Energy	2962.47552451	Eh
Potential Energy	-3111.49090959	Eh
Kinetic Energy	1552.91149506	Eh
Virial Ratio	2.00364987
Dispersion correction	-0.023475617	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.23461	1.44470	-2.78991
y	6.85768	-5.79933	1.05835
z	-6.11146	5.73665	-0.37480
μ [Debye]			7.64408

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1558.57941453	Eh
Final Single Point Energy	-1558.60289015
CPCM Dielectric	-0.05435703	Eh
Nuclear Repulsion	2418.38917981	Eh
Dispersion correction	-0.023475617	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License