sulfosulfuron_CONF259_water

Title:	sulfosulfuron_CONF259_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425691
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_CONF259_water
S	-0.597663	-0.774410	-2.347351
S	-1.429844	1.858330	-0.015249
O	-1.086306	-0.398718	-3.669665
O	0.535627	-0.048255	-1.780877
O	-2.259332	2.660001	0.858027
O	-1.032978	2.390729	-1.301572
O	-0.990896	0.226114	2.359658
O	3.949977	2.068542	-1.045746
O	5.440046	-1.637719	1.316137
N	-3.394578	-0.089275	0.338102
N	-2.886122	-1.598620	-1.231592
N	-0.006014	1.474917	0.745041
N	1.223650	-0.038704	2.015177
N	2.582201	1.053123	0.481002
N	3.324870	-0.843818	1.670921
C	-2.227255	0.328169	-0.270096
C	-1.962784	-0.643499	-1.214565
C	-3.757957	-1.264980	-0.286071
C	-0.210887	-2.516824	-2.316298
C	-4.112539	0.412568	1.388481
C	-4.916889	-1.942641	0.121019
C	0.335534	-2.964069	-0.976168
C	-5.229543	-0.243014	1.790312
C	-5.648095	-1.430341	1.150232
C	0.012722	0.541261	1.749482
C	2.428612	0.068088	1.346023
C	3.750464	1.117225	-0.150410
C	4.491949	-0.756833	1.046215
C	4.776138	0.222947	0.102644
C	2.903952	3.003155	-1.307468
C	5.168913	-2.688483	2.241020
H	-1.108147	-3.059407	-2.610658
H	0.527370	-2.631633	-3.114455
H	-3.761917	1.313114	1.859111
H	-5.189903	-2.855970	-0.387470
H	0.579955	-4.023210	-1.040122
H	-0.389615	-2.842949	-0.172393
H	1.244589	-2.428909	-0.708251
H	-5.789530	0.160958	2.620461
H	-6.543019	-1.933642	1.487613
H	1.190533	-0.758367	2.726520
H	5.728868	0.278921	-0.403291
H	3.291718	3.669873	-2.072462
H	2.653245	3.584738	-0.420662
H	2.009038	2.510425	-1.687027
H	4.931767	-2.304050	3.232343
H	6.082931	-3.273463	2.294449
H	4.355974	-3.326919	1.896101
H	0.874241	1.641648	0.233890

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	1.785096
S1	C17	1.778735
S1	O4	1.460322
S1	O3	1.458914
S2	C16	1.744191
S2	N12	1.659017
S2	O6	1.447611
S2	O5	1.446837
O7	C25	1.216093
O8	C30	1.426944
O8	C27	1.321528
O9	C31	1.425842
O9	C28	1.322008
N10	C16	1.380872
N10	C18	1.379826
N10	C20	1.367703
N11	C18	1.328692
N11	C17	1.328570
N12	C25	1.371483
N12	H49	1.031467
N13	C26	1.382427
N13	C25	1.368685
N13	H41	1.012433
N14	C27	1.329522
N14	C26	1.319903
N15	C28	1.326611
N15	C26	1.319246
C16	C17	1.380618
C18	C21	1.402879
C19	C22	1.514778
C19	H33	1.093279
C19	H32	1.089091
C20	C23	1.356080
C20	H34	1.074901
C21	C24	1.362495
C21	H35	1.080402
C22	H37	1.089296
C22	H36	1.088858
C22	H38	1.088373
C23	C24	1.412315
C23	H39	1.079781
C24	H40	1.080753
C27	C29	1.384116
C28	C29	1.389625
C29	H42	1.080184
C30	H45	1.089825
C30	H44	1.089733
C30	H43	1.086320
C31	H48	1.089697
C31	H46	1.089380
C31	H47	1.086501

Solvation input


CPCM Dielectric	-0.06004463Eh
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	-2272.21586408	Eh
Nuclear Repulsion	3872.44959103	Eh
Electronic Energy	-6144.66545511	Eh
One Electron Energy	-10823.48865048	Eh
Two Electron Energy	4678.82319538	Eh
Potential Energy	-4536.75737436	Eh
Kinetic Energy	2264.54151028	Eh
Virial Ratio	2.00338892
Dispersion correction	-0.031513757	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.87677	-10.54204	0.33473
y	-15.10832	11.74212	-3.36620
z	4.08217	-1.44493	2.63723
μ [Debye]			10.90261

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.21586408	Eh
Final Single Point Energy	-2272.24737783
CPCM Dielectric	-0.06004463	Eh
Nuclear Repulsion	3872.44959103	Eh
Dispersion correction	-0.031513757	Eh

Report data

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