mesosulfuron_CONF336_octanol

Title:	mesosulfuron_CONF336_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428870
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H21N5O9S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
mesosulfuron_CONF336_octanol
S	-0.209969	0.931959	1.294709
S	5.504293	2.894894	-0.613910
O	-1.197021	1.937506	0.947243
O	0.491287	1.012576	2.556357
O	-1.013853	2.540340	-2.190419
O	4.336412	3.757980	-0.497703
O	5.895939	2.443138	-1.942465
O	-1.631953	0.446178	-1.699508
O	0.710560	-1.857309	1.668231
O	-4.980866	-5.396086	0.599839
O	-5.314180	-0.782489	0.228860
N	5.369852	1.527449	0.325062
N	-1.049448	-0.496567	1.210655
N	-1.303241	-2.799403	1.279380
N	-3.138088	-4.095206	0.943051
N	-3.310161	-1.751230	0.746680
C	0.987654	0.848072	-0.009178
C	3.285255	0.591794	-0.662873
C	4.725663	0.363931	-0.283378
C	2.305805	0.593732	0.323622
C	0.613303	1.122520	-1.323724
C	2.916817	0.862936	-1.973093
C	1.596059	1.131303	-2.301014
C	-0.809349	1.324196	-1.734671
C	6.868644	3.712729	0.164217
C	-0.464468	-1.717225	1.406984
C	-2.645259	-2.871074	0.975068
C	-2.335490	2.861755	-2.633672
C	-4.426471	-4.198961	0.651535
C	-4.602964	-1.869694	0.459099
C	-5.236801	-3.099187	0.394181
C	-4.173402	-6.540228	0.861210
C	-4.668298	0.488124	0.263795
H	5.308965	0.050034	-1.146909
H	4.801800	-0.436586	0.452012
H	2.578584	0.398959	1.352440
H	3.663114	0.869142	-2.756580
H	1.334367	1.339957	-3.329997
H	4.991462	1.753045	1.241354
H	-2.037844	-0.476539	0.920739
H	7.752139	3.081673	0.115363
H	6.620620	3.935463	1.200499
H	7.044532	4.644550	-0.372090
H	-3.058292	2.756533	-1.824104
H	-2.637042	2.239524	-3.476004
H	-2.298189	3.900970	-2.946750
H	-6.286360	-3.195913	0.157746
H	-4.834856	-7.395953	0.753590
H	-3.767875	-6.525998	1.873082
H	-3.353995	-6.629147	0.147692
H	-3.882163	0.555336	-0.487462
H	-5.441576	1.216808	0.034527
H	-4.259943	0.707874	1.251168
H	-0.853778	-3.692917	1.430599

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	C17	1.772416
S1	N13	1.659059
S1	O3	1.451251
S1	O4	1.445688
S2	C25	1.770816
S2	N12	1.664226
S2	O7	1.456890
S2	O6	1.456835
O5	C28	1.430561
O5	C24	1.314737
O8	C24	1.203673
O9	C26	1.211843
O10	C32	1.424561
O10	C29	1.320278
O11	C33	1.425777
O11	C30	1.319414
N12	C19	1.462516
N12	H39	1.016692
N13	C26	1.367755
N13	H40	1.030233
N14	C27	1.377953
N14	C26	1.375112
N14	H54	1.011559
N15	C29	1.325020
N15	C27	1.320002
N16	C30	1.329690
N16	C27	1.322235
C17	C21	1.394092
C17	C20	1.383100
C18	C19	1.506889
C18	C20	1.390143
C18	C22	1.387783
C19	H35	1.089689
C19	H34	1.088328
C20	H36	1.082040
C21	C24	1.494486
C21	C23	1.385995
C22	C23	1.387067
C22	H37	1.082058
C23	H38	1.082047
C25	H43	1.089427
C25	H42	1.088580
C25	H41	1.086822
C28	H44	1.090374
C28	H45	1.089784
C28	H46	1.085991
C29	C31	1.390097
C30	C31	1.384780
C31	H47	1.080200
C32	H49	1.090202
C32	H50	1.090157
C32	H48	1.086908
C33	H53	1.090848
C33	H51	1.089455
C33	H52	1.086970

Solvation input


CPCM Dielectric	-0.05981828Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2407.87287708	Eh
Nuclear Repulsion	4053.76781566	Eh
Electronic Energy	-6461.64069274	Eh
One Electron Energy	-11372.55081701	Eh
Two Electron Energy	4910.91012427	Eh
Potential Energy	-4807.50149335	Eh
Kinetic Energy	2399.62861627	Eh
Virial Ratio	2.00343564
Dispersion correction	-0.032286668	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.81107	-0.60384	0.20723
y	-1.09388	-0.30640	-1.40028
z	-5.43153	4.92814	-0.50339
μ [Debye]			3.81873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.87287708	Eh
Final Single Point Energy	-2407.90516374
CPCM Dielectric	-0.05981828	Eh
Nuclear Repulsion	4053.76781566	Eh
Dispersion correction	-0.032286668	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License