sulfometuron_CONF182_water

Title:	sulfometuron_CONF182_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426281
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_CONF182_water
S	-1.436897	-0.095486	-1.772716
O	-1.263793	-1.537422	-1.805093
O	-1.964390	0.584853	-2.936702
O	-1.792732	-2.632139	1.321408
O	-0.546544	2.665044	-1.228562
O	-0.127145	-1.159175	1.072940
N	0.076253	0.487555	-1.430205
N	1.520793	2.065817	-0.542344
N	3.492816	1.772897	0.566273
N	2.432979	-0.071818	-0.459368
C	-2.453727	0.311822	-0.377751
C	-2.374098	-0.436800	0.797919
C	-3.404885	1.307482	-0.530574
C	-3.275824	-0.170587	1.818355
C	-4.283557	1.576067	0.508388
C	-4.221147	0.836128	1.676742
C	0.287559	1.794433	-1.078258
C	-1.297875	-1.440763	1.054641
C	2.521974	1.202083	-0.132988
C	4.456146	0.970584	1.004450
C	3.377810	-0.895903	0.001979
C	4.425708	-0.399461	0.750895
C	5.574084	1.574054	1.782944
C	3.236630	-2.337253	-0.341093
C	-0.859156	-3.663597	1.662482
H	-3.475629	1.869152	-1.450159
H	-3.234693	-0.739228	2.737514
H	-5.021763	2.357100	0.393503
H	-4.911315	1.035968	2.484606
H	1.656778	3.033108	-0.280783
H	5.201257	-1.050991	1.127679
H	5.707277	1.054187	2.731852
H	6.511681	1.477128	1.233323
H	5.398174	2.628184	1.981681
H	3.380383	-2.486133	-1.412488
H	3.960198	-2.951674	0.189203
H	2.232086	-2.686005	-0.099076
H	-0.329739	-3.425438	2.583945
H	-0.140936	-3.826771	0.859779
H	-1.449840	-4.562631	1.805947
H	0.818016	-0.187469	-1.163443

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	1.773632
S1	N7	1.657369
S1	O2	1.452650
S1	O3	1.447748
O4	C25	1.432411
O4	C18	1.317355
O5	C17	1.215024
O6	C18	1.204257
N7	C17	1.369835
N7	H41	1.037801
N8	C19	1.384186
N8	C17	1.371758
N8	H30	1.011216
N9	C20	1.328047
N9	C19	1.325643
N10	C21	1.335913
N10	C19	1.318055
C11	C12	1.396057
C11	C13	1.385422
C12	C18	1.494023
C12	C14	1.387541
C13	C15	1.386955
C13	H26	1.079868
C14	C16	1.388224
C14	H27	1.081618
C15	C16	1.384361
C15	H28	1.080814
C16	H29	1.081162
C20	C23	1.489971
C20	C22	1.393643
C21	C24	1.488328
C21	C22	1.380370
C22	H31	1.080710
C23	H33	1.091131
C23	H32	1.090151
C23	H34	1.087028
C24	H35	1.091200
C24	H37	1.090554
C24	H36	1.087326
C25	H39	1.089403
C25	H38	1.089080
C25	H40	1.085243

Solvation input


CPCM Dielectric	-0.04922675Eh
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	-1574.74659187	Eh
Nuclear Repulsion	2517.42278203	Eh
Electronic Energy	-4092.16937390	Eh
One Electron Energy	-7162.36891631	Eh
Two Electron Energy	3070.19954241	Eh
Potential Energy	-3143.84170781	Eh
Kinetic Energy	1569.09511594	Eh
Virial Ratio	2.00360174
Dispersion correction	-0.022322647	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.07919	-13.09597	1.98323
y	-8.66644	7.23636	-1.43008
z	13.81759	-10.08765	3.72994
μ [Debye]			11.33618

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1574.74659187	Eh
Final Single Point Energy	-1574.76891451
CPCM Dielectric	-0.04922675	Eh
Nuclear Repulsion	2517.42278203	Eh
Dispersion correction	-0.022322647	Eh

Report data

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