sulfosulfuron_CONF269_gas

Title:	sulfosulfuron_CONF269_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425773
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_CONF269_gas
S	-0.619832	-1.189847	-2.213334
S	-1.347222	1.832533	-0.458773
O	-0.910506	-0.682339	-3.538197
O	0.593353	-0.785690	-1.511107
O	-2.163482	2.835277	0.179144
O	-0.852197	1.998475	-1.802152
O	-1.052684	0.886629	2.330910
O	3.989393	1.286251	-1.377905
O	5.477403	-0.886653	2.447490
N	-3.332969	0.037594	0.359035
N	-2.881156	-1.784871	-0.855195
N	0.021965	1.560179	0.443240
N	1.187149	0.622584	2.216171
N	2.587660	0.996348	0.399823
N	3.331921	-0.120709	2.339565
C	-2.213663	0.315962	-0.394337
C	-1.982061	-0.838043	-1.113550
C	-3.704637	-1.253955	0.037344
C	-0.642832	-2.984770	-2.274752
C	-4.011813	0.771479	1.288967
C	-4.828494	-1.824850	0.656870
C	0.501468	-3.452542	-3.159393
C	-5.094762	0.220082	1.891646
C	-5.517529	-1.090235	1.573682
C	-0.031330	1.023797	1.700276
C	2.421514	0.501098	1.612388
C	3.780871	0.830316	-0.161250
C	4.522654	-0.265549	1.775884
C	4.821661	0.195515	0.500141
C	2.905811	1.883476	-2.085506
C	5.175885	-1.388572	3.738960
H	-0.547470	-3.352688	-1.253819
H	-1.613801	-3.289628	-2.661392
H	-3.644024	1.759402	1.503156
H	-5.106564	-2.832329	0.384966
H	1.466533	-3.138782	-2.765922
H	0.400030	-3.075065	-4.175116
H	0.494735	-4.540334	-3.204263
H	-5.626509	0.805141	2.626862
H	-6.385194	-1.507263	2.065400
H	1.129144	0.218167	3.138518
H	5.793250	0.061595	0.050579
H	2.537207	2.776137	-1.578117
H	2.084127	1.183046	-2.231248
H	3.311989	2.168379	-3.051799
H	6.089268	-1.860804	4.090670
H	4.373369	-2.126279	3.709657
H	4.889684	-0.592865	4.427381
H	0.915563	1.488675	-0.062574

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	1.796121
S1	C17	1.785766
S1	O4	1.458864
S1	O3	1.448212
S2	C16	1.747816
S2	N12	1.662070
S2	O5	1.441775
S2	O6	1.441268
O7	C25	1.208171
O8	C30	1.425316
O8	C27	1.315906
O9	C31	1.418002
O9	C28	1.322260
N10	C18	1.381927
N10	C16	1.377644
N10	C20	1.365353
N11	C17	1.331016
N11	C18	1.325375
N12	C25	1.367730
N12	H49	1.029309
N13	C25	1.382682
N13	C26	1.379482
N13	H41	1.008782
N14	C27	1.328955
N14	C26	1.320300
N15	C28	1.325353
N15	C26	1.320709
C16	C17	1.379360
C18	C21	1.404560
C19	C22	1.520139
C19	H32	1.089386
C19	H33	1.088673
C20	C23	1.356480
C20	H34	1.075703
C21	C24	1.361974
C21	H35	1.079939
C22	H38	1.088738
C22	H36	1.088400
C22	H37	1.088334
C23	C24	1.413069
C23	H39	1.079626
C24	H40	1.080991
C27	C29	1.386959
C28	C29	1.389066
C29	H42	1.078900
C30	H43	1.090943
C30	H44	1.089499
C30	H45	1.086219
C31	H47	1.090460
C31	H48	1.090405
C31	H46	1.086725

Total SCF energy

	Value	Units
Total Energy	-2272.18416170	Eh
Nuclear Repulsion	3831.11170493	Eh
Electronic Energy	-6103.29586662	Eh
One Electron Energy	-10739.77733888	Eh
Two Electron Energy	4636.48147226	Eh
Potential Energy	-4536.82063865	Eh
Kinetic Energy	2264.63647696	Eh
Virial Ratio	2.00333285
Dispersion correction	-0.029840861	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.23024	-10.21407	0.01617
y	-15.14424	13.30486	-1.83937
z	1.04996	0.71871	1.76867
μ [Debye]			6.48620

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.1841617	Eh
Final Single Point Energy	-2272.21400256
Nuclear Repulsion	3831.11170493	Eh
Dispersion correction	-0.029840861	Eh

Report data

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