sulfosulfuron_CONF257_octanol

Title:	sulfosulfuron_CONF257_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425739
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H18N6O7S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
sulfosulfuron_CONF257_octanol
S	-0.604721	-2.684954	0.099232
S	-1.030868	0.184956	-2.049409
O	-0.913695	-3.868631	-0.692118
O	0.612557	-1.931577	-0.182334
O	-1.746155	1.187114	-2.807225
O	-0.396756	-0.917722	-2.735771
O	-1.196281	2.207071	0.042974
O	5.025674	2.005517	2.737190
O	4.399676	-0.373862	-1.194857
N	-3.373133	0.041506	-0.532899
N	-3.049747	-1.785534	0.713392
N	0.189891	0.897278	-1.179799
N	0.972708	2.092235	0.656337
N	2.995585	2.056849	1.692496
N	2.677909	0.833883	-0.299108
C	-2.121083	-0.451581	-0.844535
C	-1.979742	-1.565885	-0.042144
C	-3.898017	-0.807536	0.420297
C	-0.620122	-3.109340	1.835190
C	-4.064379	1.137060	-0.969652
C	-5.173644	-0.560030	0.951222
C	-0.284597	-1.933814	2.729889
C	-5.296841	1.381131	-0.458148
C	-5.865733	0.528552	0.513444
C	-0.083148	1.764611	-0.155551
C	2.273454	1.631019	0.673174
C	4.248209	1.625623	1.739888
C	3.938163	0.413654	-0.243143
C	4.794650	0.780057	0.781985
C	4.491183	2.859630	3.744216
C	3.548487	-0.722286	-2.284626
H	-1.595008	-3.543041	2.055891
H	0.125843	-3.905157	1.914452
H	-3.601573	1.765373	-1.709582
H	-5.563657	-1.238302	1.696762
H	-1.008208	-1.124358	2.638797
H	0.709025	-1.539084	2.525498
H	-0.301186	-2.270312	3.766034
H	-5.834816	2.248982	-0.810582
H	-6.848572	0.745779	0.908041
H	0.734619	2.722370	1.412303
H	5.817711	0.436209	0.830057
H	5.297235	3.011738	4.457543
H	3.643497	2.402524	4.255529
H	4.187624	3.824146	3.336494
H	3.206024	0.159576	-2.827161
H	2.688858	-1.306903	-1.956285
H	4.157112	-1.332084	-2.947401
H	1.135966	0.494102	-1.239521

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	C19	1.787146
S1	C17	1.778478
S1	O4	1.458980
S1	O3	1.456980
S2	C16	1.745127
S2	N12	1.659481
S2	O5	1.445767
S2	O6	1.445368
O7	C25	1.214186
O8	C30	1.424532
O8	C27	1.320372
O9	C31	1.426015
O9	C28	1.318687
N10	C16	1.381261
N10	C18	1.380202
N10	C20	1.367045
N11	C17	1.328153
N11	C18	1.327383
N12	C25	1.369635
N12	H49	1.030134
N13	C26	1.380197
N13	C25	1.371616
N13	H41	1.012542
N14	C27	1.325620
N14	C26	1.319781
N15	C28	1.329648
N15	C26	1.320735
C16	C17	1.380392
C18	C21	1.403697
C19	C22	1.514901
C19	H33	1.093650
C19	H32	1.089591
C20	C23	1.356529
C20	H34	1.075390
C21	C24	1.362222
C21	H35	1.080737
C22	H36	1.089555
C22	H38	1.089542
C22	H37	1.088518
C23	C24	1.412275
C23	H39	1.080182
C24	H40	1.081141
C27	C29	1.389661
C28	C29	1.385175
C29	H42	1.080369
C30	H44	1.090394
C30	H45	1.090264
C30	H43	1.087057
C31	H46	1.090553
C31	H47	1.090205
C31	H48	1.086991

Solvation input


CPCM Dielectric	-0.04904799Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-2272.21801060	Eh
Nuclear Repulsion	3839.32774682	Eh
Electronic Energy	-6111.54575742	Eh
One Electron Energy	-10757.14229291	Eh
Two Electron Energy	4645.59653548	Eh
Potential Energy	-4536.76466536	Eh
Kinetic Energy	2264.54665476	Eh
Virial Ratio	2.00338759
Dispersion correction	-0.030342036	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.38705	-7.87535	-0.48831
y	1.95989	-0.04070	1.91918
z	17.37772	-13.84024	3.53747
μ [Debye]			10.30461

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.2180106	Eh
Final Single Point Energy	-2272.24835264
CPCM Dielectric	-0.04904799	Eh
Nuclear Repulsion	3839.32774682	Eh
Dispersion correction	-0.030342036	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License