sulfosulfuron_CONF258_water

Title:	sulfosulfuron_CONF258_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425692
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_CONF258_water
S	-0.727106	-2.327030	1.295708
S	-0.921252	-0.443349	-1.819494
O	0.537497	-1.754121	0.842156
O	-0.967744	-2.426703	2.731083
O	-1.571642	0.209607	-2.935345
O	-0.287262	-1.728669	-2.019725
O	-1.092029	2.224988	-0.667768
O	5.171354	3.150087	1.794524
O	4.447703	-0.732643	-0.639405
N	-3.322845	0.032681	-0.499592
N	-3.161943	-1.227021	1.342246
N	0.289357	0.520671	-1.232578
N	1.068984	2.347391	-0.027483
N	3.113201	2.754468	0.879521
N	2.749761	0.774666	-0.352317
C	-2.083704	-0.577034	-0.526816
C	-2.045240	-1.331159	0.632727
C	-3.941225	-0.398209	0.655945
C	-0.963463	-3.934263	0.558796
C	-3.926862	0.929670	-1.337758
C	-5.229342	0.058504	0.973293
C	0.132617	-4.883112	1.010668
C	-5.170398	1.375890	-1.033684
C	-5.838838	0.938695	0.130734
C	0.018112	1.729153	-0.649966
C	2.370158	1.927412	0.169246
C	4.367917	2.376723	1.084293
C	4.011260	0.410347	-0.140934
C	4.892732	1.189965	0.587886
C	4.659190	4.357673	2.353134
C	3.548440	-1.562131	-1.374783
H	-1.952585	-4.274134	0.868008
H	-0.964932	-3.799536	-0.522404
H	-3.394027	1.247135	-2.215052
H	-5.696674	-0.297984	1.879658
H	0.143887	-5.011008	2.091653
H	1.116306	-4.552478	0.682396
H	-0.055430	-5.857990	0.564330
H	-5.638186	2.080426	-1.705223
H	-6.830179	1.308666	0.350384
H	0.835884	3.238780	0.392318
H	5.916427	0.892755	0.762851
H	5.485276	4.796642	2.905736
H	3.833111	4.166165	3.037175
H	4.335861	5.054412	1.580263
H	4.139737	-2.411191	-1.706359
H	3.143699	-1.048112	-2.246514
H	2.732980	-1.921139	-0.747998
H	1.226254	0.112076	-1.090198

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	1.783845
S1	C17	1.780107
S1	O3	1.460532
S1	O4	1.458816
S2	C16	1.743612
S2	N12	1.655107
S2	O5	1.447233
S2	O6	1.447095
O7	C25	1.215970
O8	C30	1.425700
O8	C27	1.322131
O9	C31	1.427412
O9	C28	1.321129
N10	C16	1.381291
N10	C18	1.379611
N10	C20	1.368192
N11	C18	1.328615
N11	C17	1.327135
N12	C25	1.368736
N12	H49	1.031987
N13	C26	1.381354
N13	C25	1.368954
N13	H41	1.012493
N14	C27	1.326249
N14	C26	1.319328
N15	C28	1.329959
N15	C26	1.320965
C16	C17	1.383736
C18	C21	1.403047
C19	C22	1.518517
C19	H32	1.090636
C19	H33	1.089563
C20	C23	1.355712
C20	H34	1.074403
C21	C24	1.362398
C21	H35	1.080269
C22	H36	1.088583
C22	H38	1.088562
C22	H37	1.088451
C23	C24	1.412027
C23	H39	1.079889
C24	H40	1.080686
C27	C29	1.389333
C28	C29	1.384188
C29	H42	1.080231
C30	H45	1.089641
C30	H44	1.089493
C30	H43	1.086499
C31	H47	1.089929
C31	H48	1.089367
C31	H46	1.086498

Solvation input


CPCM Dielectric	-0.05767823Eh
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	-2272.21810149	Eh
Nuclear Repulsion	3798.66257918	Eh
Electronic Energy	-6070.88068067	Eh
One Electron Energy	-10676.24853285	Eh
Two Electron Energy	4605.36785218	Eh
Potential Energy	-4536.75310438	Eh
Kinetic Energy	2264.53500289	Eh
Virial Ratio	2.00339279
Dispersion correction	-0.029507861	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.88548	-8.61655	-0.73108
y	-5.51180	6.34959	0.83779
z	4.13097	-4.68625	-0.55528
μ [Debye]			3.15910

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.21810149	Eh
Final Single Point Energy	-2272.24760935
CPCM Dielectric	-0.05767823	Eh
Nuclear Repulsion	3798.66257918	Eh
Dispersion correction	-0.029507861	Eh

Report data

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