sulfosulfuron_CONF261_water

Title:	sulfosulfuron_CONF261_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425689
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_CONF261_water
S	-0.954922	1.095230	2.286485
S	-1.154699	-1.710402	-0.027639
O	0.331488	0.603075	1.800943
O	-1.090476	2.520218	2.565668
O	-1.766548	-2.639547	-0.952666
O	-0.772366	-2.172881	1.290281
O	-0.754504	-0.136212	-2.458636
O	4.124802	-1.319782	1.288287
O	5.824347	1.521504	-1.965049
N	-3.355609	-0.097872	-0.598618
N	-3.208959	1.531202	0.928160
N	0.244545	-1.120364	-0.677649
N	1.451482	0.225372	-2.132976
N	2.777687	-0.565972	-0.398382
N	3.632580	0.874201	-2.059592
C	-2.213457	-0.332754	0.142322
C	-2.179615	0.704184	1.057906
C	-3.926661	1.045704	-0.078104
C	-1.456144	0.174276	3.730708
C	-3.910730	-0.743422	-1.669705
C	-5.113670	1.551176	-0.628162
C	-0.452244	0.371648	4.852583
C	-5.058219	-0.257922	-2.205013
C	-5.676685	0.899565	-1.683421
C	0.246383	-0.334186	-1.797247
C	2.673675	0.168197	-1.491680
C	3.967428	-0.595752	0.194074
C	4.813876	0.836477	-1.457100
C	5.054115	0.104087	-0.300597
C	3.005817	-2.036195	1.810886
C	5.617540	2.291135	-3.147612
H	-2.448478	0.538209	4.000400
H	-1.538102	-0.871225	3.436030
H	-3.417577	-1.621370	-2.045275
H	-5.542330	2.445542	-0.199653
H	-0.356461	1.418256	5.136333
H	0.530296	-0.016587	4.590961
H	-0.803321	-0.176420	5.725182
H	-5.489698	-0.778992	-3.046627
H	-6.590608	1.266822	-2.128135
H	1.425183	0.800242	-2.966111
H	6.021228	0.083229	0.179927
H	2.219678	-1.358747	2.142805
H	3.384221	-2.585539	2.668413
H	2.601714	-2.742451	1.085536
H	5.331775	1.663814	-3.991354
H	6.573640	2.761316	-3.360468
H	4.864469	3.064354	-2.999403
H	1.111595	-1.162560	-0.117186

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	1.784702
S1	C17	1.778257
S1	O3	1.460417
S1	O4	1.458393
S2	C16	1.745786
S2	N12	1.651830
S2	O6	1.448095
S2	O5	1.446840
O7	C25	1.215896
O8	C30	1.427755
O8	C27	1.321472
O9	C31	1.426028
O9	C28	1.322243
N10	C16	1.381547
N10	C18	1.380145
N10	C20	1.368255
N11	C18	1.327920
N11	C17	1.326779
N12	C25	1.368057
N12	H49	1.033284
N13	C26	1.381407
N13	C25	1.370432
N13	H41	1.012562
N14	C27	1.329426
N14	C26	1.321031
N15	C28	1.326605
N15	C26	1.319267
C16	C17	1.383720
C18	C21	1.402518
C19	C22	1.518346
C19	H32	1.090829
C19	H33	1.089323
C20	C23	1.356096
C20	H34	1.074730
C21	C24	1.362041
C21	H35	1.080398
C22	H36	1.088612
C22	H38	1.088606
C22	H37	1.088374
C23	C24	1.412209
C23	H39	1.079816
C24	H40	1.080696
C27	C29	1.383966
C28	C29	1.389823
C29	H42	1.080114
C30	H45	1.090059
C30	H43	1.089551
C30	H44	1.086426
C31	H46	1.089538
C31	H48	1.089472
C31	H47	1.086510

Solvation input


CPCM Dielectric	-0.05822781Eh
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	-2272.21821466	Eh
Nuclear Repulsion	3802.20952321	Eh
Electronic Energy	-6074.42773787	Eh
One Electron Energy	-10683.35658666	Eh
Two Electron Energy	4608.92884879	Eh
Potential Energy	-4536.75596541	Eh
Kinetic Energy	2264.53775076	Eh
Virial Ratio	2.00339163
Dispersion correction	-0.029708362	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.51494	-8.14836	-0.63342
y	2.01297	-2.46906	-0.45608
z	7.38034	-8.24908	-0.86874
μ [Debye]			2.96852

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.21821466	Eh
Final Single Point Energy	-2272.24792302
CPCM Dielectric	-0.05822781	Eh
Nuclear Repulsion	3802.20952321	Eh
Dispersion correction	-0.029708362	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License