sulfosulfuron_CONF244_gas

Title:	sulfosulfuron_CONF244_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425795
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_CONF244_gas
S	-0.612180	-0.419446	-2.456297
S	-1.449193	1.948330	0.147719
O	-1.096982	0.096232	-3.718550
O	0.531303	0.184888	-1.784919
O	-2.279461	2.622667	1.114683
O	-1.034041	2.602753	-1.065558
O	-1.047973	0.105807	2.399018
O	3.936220	1.923456	-0.975072
O	5.386276	-1.729688	1.495953
N	-3.367085	-0.074495	0.336215
N	-2.833484	-1.447585	-1.344925
N	-0.034000	1.449138	0.870758
N	1.179157	-0.102477	2.108409
N	2.552826	0.956111	0.562197
N	3.281755	-0.908597	1.811700
C	-2.243935	0.443805	-0.272023
C	-1.960228	-0.443080	-1.289284
C	-3.689164	-1.224242	-0.360255
C	-0.270984	-2.172557	-2.640443
C	-4.084476	0.328306	1.427220
C	-4.805893	-1.981908	0.031157
C	0.304494	-2.799410	-1.385997
C	-5.160371	-0.403839	1.808583
C	-5.535842	-1.570630	1.104244
C	-0.046244	0.473882	1.832228
C	2.389851	-0.001561	1.455361
C	3.725417	0.999468	-0.062570
C	4.451950	-0.844816	1.192521
C	4.746838	0.105203	0.223366
C	2.877769	2.813692	-1.316025
C	5.090426	-2.718376	2.468338
H	-1.197915	-2.646612	-2.959971
H	0.434297	-2.206312	-3.474418
H	-3.751086	1.215171	1.935922
H	-5.044818	-2.869854	-0.535026
H	-0.398969	-2.756542	-0.555711
H	1.229536	-2.312291	-1.084333
H	0.523631	-3.849866	-1.573821
H	-5.722064	-0.077983	2.671041
H	-6.399512	-2.135569	1.425502
H	1.136734	-0.838097	2.797545
H	5.701034	0.141079	-0.279216
H	2.559105	3.407089	-0.457893
H	2.021452	2.281424	-1.728965
H	3.288994	3.476013	-2.072482
H	5.990059	-3.321875	2.555809
H	4.257286	-3.351751	2.161866
H	4.853059	-2.277925	3.436987
H	0.839644	1.590318	0.348874

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	1.795473
S1	C17	1.783175
S1	O4	1.457231
S1	O3	1.447149
S2	C16	1.752539
S2	N12	1.665758
S2	O5	1.441907
S2	O6	1.439674
O7	C25	1.208384
O8	C30	1.424460
O8	C27	1.315618
O9	C31	1.417944
O9	C28	1.322133
N10	C18	1.382289
N10	C16	1.378425
N10	C20	1.366452
N11	C17	1.332180
N11	C18	1.323497
N12	C25	1.369562
N12	H49	1.027399
N13	C25	1.382054
N13	C26	1.379288
N13	H41	1.008883
N14	C27	1.329354
N14	C26	1.319636
N15	C28	1.325446
N15	C26	1.321054
C16	C17	1.379085
C18	C21	1.405114
C19	C22	1.515835
C19	H33	1.092737
C19	H32	1.089049
C20	C23	1.356106
C20	H34	1.075387
C21	C24	1.361430
C21	H35	1.079859
C22	H38	1.089384
C22	H36	1.089070
C22	H37	1.088112
C23	C24	1.413674
C23	H39	1.079590
C24	H40	1.080874
C27	C29	1.387361
C28	C29	1.388797
C29	H42	1.079058
C30	H43	1.090897
C30	H44	1.089545
C30	H45	1.086279
C31	H47	1.090510
C31	H48	1.090239
C31	H46	1.086831

Total SCF energy

	Value	Units
Total Energy	-2272.18332035	Eh
Nuclear Repulsion	3875.33967971	Eh
Electronic Energy	-6147.52300006	Eh
One Electron Energy	-10827.86601658	Eh
Two Electron Energy	4680.34301652	Eh
Potential Energy	-4536.82541067	Eh
Kinetic Energy	2264.64209032	Eh
Virial Ratio	2.00332999
Dispersion correction	-0.031514148	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.71366	-10.40368	0.30998
y	-16.02582	13.71060	-2.31521
z	2.51917	-1.08027	1.43891
μ [Debye]			6.97340

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.18332035	Eh
Final Single Point Energy	-2272.2148345
Nuclear Repulsion	3875.33967971	Eh
Dispersion correction	-0.031514148	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License