sulfometuron_CONF185_water

Title:	sulfometuron_CONF185_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426278
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H16N4O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
sulfometuron_CONF185_water
S	-1.431727	-0.036726	-1.744910
O	-1.260244	-1.475899	-1.836588
O	-1.950153	0.692632	-2.882954
O	-1.884377	-2.739052	1.175944
O	-0.525778	2.714974	-1.165209
O	-0.174666	-1.301817	1.046272
N	0.078574	0.530861	-1.365497
N	1.540941	2.101070	-0.491930
N	3.539489	1.803579	0.566946
N	2.430176	-0.045234	-0.397596
C	-2.453381	0.314673	-0.339641
C	-2.397124	-0.498125	0.794021
C	-3.377437	1.342092	-0.440845
C	-3.294337	-0.262803	1.825885
C	-4.250359	1.579117	0.610555
C	-4.210597	0.776454	1.737839
C	0.302342	1.837706	-1.019935
C	-1.352261	-1.547684	0.995152
C	2.544185	1.233155	-0.097503
C	4.505336	0.997051	0.991379
C	3.381404	-0.872412	0.045683
C	4.455132	-0.375973	0.756853
C	5.648355	1.598706	1.733959
C	3.214599	-2.317006	-0.271164
C	-0.983725	-3.818747	1.451089
H	-3.431331	1.952985	-1.329753
H	-3.271088	-0.880765	2.713365
H	-4.966937	2.384875	0.536874
H	-4.895430	0.952963	2.555634
H	1.687719	3.069121	-0.239199
H	5.235402	-1.029800	1.119686
H	5.494996	2.660326	1.910205
H	5.789265	1.099742	2.692993
H	6.573957	1.470876	1.170603
H	3.264690	-2.476569	-1.349265
H	3.981268	-2.925828	0.201811
H	2.234898	-2.663389	0.060163
H	-0.449604	-3.656960	2.386283
H	-0.268869	-3.951311	0.639916
H	-1.602280	-4.706499	1.535665
H	0.813423	-0.150710	-1.095132

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	C11	1.772580
S1	N7	1.657443
S1	O2	1.452250
S1	O3	1.447713
O4	C25	1.432697
O4	C18	1.317266
O5	C17	1.215108
O6	C18	1.204074
N7	C17	1.370157
N7	H41	1.038094
N8	C19	1.383961
N8	C17	1.371961
N8	H30	1.011207
N9	C20	1.327965
N9	C19	1.325710
N10	C21	1.336246
N10	C19	1.318079
C11	C12	1.396064
C11	C13	1.385537
C12	C18	1.494579
C12	C14	1.387484
C13	C15	1.386945
C13	H26	1.079932
C14	C16	1.388287
C14	H27	1.081683
C15	C16	1.384420
C15	H28	1.080814
C16	H29	1.081175
C20	C23	1.489935
C20	C22	1.393814
C21	C24	1.488310
C21	C22	1.380256
C22	H31	1.080721
C23	H34	1.091077
C23	H33	1.090214
C23	H32	1.087023
C24	H35	1.090996
C24	H37	1.090675
C24	H36	1.087268
C25	H39	1.089309
C25	H38	1.089058
C25	H40	1.085296

Solvation input


CPCM Dielectric	-0.04904013Eh
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	-1574.74686979	Eh
Nuclear Repulsion	2511.82775959	Eh
Electronic Energy	-4086.57462938	Eh
One Electron Energy	-7151.16503228	Eh
Two Electron Energy	3064.59040290	Eh
Potential Energy	-3143.83770820	Eh
Kinetic Energy	1569.09083841	Eh
Virial Ratio	2.00360466
Dispersion correction	-0.022166385	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.98777	-13.02500	1.96277
y	-9.03324	7.50464	-1.52859
z	13.45573	-9.77710	3.67863
μ [Debye]			11.28781

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1574.74686979	Eh
Final Single Point Energy	-1574.76903618
CPCM Dielectric	-0.04904013	Eh
Nuclear Repulsion	2511.82775959	Eh
Dispersion correction	-0.022166385	Eh

Report data

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