prosulfuron_CONF456_gas

Title:	prosulfuron_CONF456_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427146
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H16F3N5O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
prosulfuron_CONF456_gas
S	1.025529	0.719176	1.615192
F	3.938463	-4.197430	0.135515
F	4.584370	-2.183113	-0.253261
F	3.580213	-3.304468	-1.792510
O	0.974304	-0.646984	2.095714
O	1.192621	1.809545	2.542340
O	-0.120580	2.997580	0.028812
O	-6.503501	0.946578	-0.915649
N	-0.443352	0.880576	0.809070
N	-2.154284	2.065096	-0.242671
N	-2.935349	-0.008792	0.467348
N	-4.336022	1.548066	-0.605004
N	-5.194693	-0.532185	0.106274
C	2.405485	-0.084023	-0.673583
C	1.656254	-1.390760	-0.756555
C	2.220221	0.892583	0.312161
C	2.261424	-2.559034	0.029463
C	3.347618	0.193540	-1.659896
C	2.947625	2.076271	0.316130
C	3.593353	-3.054231	-0.471194
C	4.083698	1.365787	-1.662584
C	3.889355	2.309614	-0.668871
C	-0.830446	2.044273	0.205681
C	-3.164569	1.158900	-0.113923
C	-3.992838	-0.820858	0.555912
C	-5.305402	0.664525	-0.466596
C	-3.771881	-2.147326	1.197355
C	-6.717547	2.206650	-1.535601
H	0.629832	-1.274607	-0.413539
H	1.576732	-1.667412	-1.809178
H	2.361450	-2.297278	1.081855
H	1.563862	-3.398208	-0.019090
H	3.507280	-0.532624	-2.446699
H	2.768351	2.817790	1.080249
H	4.808905	1.540384	-2.446153
H	4.454236	3.231430	-0.664545
H	-1.145955	0.145217	0.946045
H	-2.412889	2.930679	-0.693639
H	-3.192784	-2.787044	0.529043
H	-3.195708	-2.039954	2.115217
H	-4.718345	-2.635720	1.408677
H	-6.098103	2.327885	-2.424409
H	-6.513560	3.031053	-0.852070
H	-7.766390	2.218395	-1.817848

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	C16	1.776302
S1	N9	1.683299
S1	O5	1.449110
S1	O6	1.440982
F2	C20	1.339440
F3	C20	1.337332
F4	C20	1.344867
O7	C23	1.201660
O8	C28	1.420541
O8	C26	1.310208
N9	C23	1.366788
N9	H37	1.026239
N10	C23	1.397856
N10	C24	1.363247
N10	H38	1.009694
N11	C25	1.336255
N11	C24	1.324357
N12	C24	1.328500
N12	C26	1.318901
N13	C26	1.331372
N13	C25	1.315280
C14	C15	1.508573
C14	C16	1.399919
C14	C18	1.391930
C15	C17	1.532618
C15	H30	1.091272
C15	H29	1.088436
C16	C19	1.389334
C17	C20	1.506623
C17	H32	1.092320
C17	H31	1.089059
C18	C21	1.384191
C18	H33	1.082527
C19	C22	1.382581
C19	H34	1.079753
C21	C22	1.384212
C21	H35	1.081845
C22	H36	1.081136
C25	C27	1.489895
C27	H39	1.091436
C27	H40	1.089025
C27	H41	1.085808
C28	H43	1.090168
C28	H42	1.090132
C28	H44	1.086220

Total SCF energy

	Value	Units
Total Energy	-1853.85743951	Eh
Nuclear Repulsion	2969.33363960	Eh
Electronic Energy	-4823.19107910	Eh
One Electron Energy	-8450.31246794	Eh
Two Electron Energy	3627.12138884	Eh
Potential Energy	-3701.29921287	Eh
Kinetic Energy	1847.44177336	Eh
Virial Ratio	2.00347273
Dispersion correction	-0.023359798	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.89544	22.17251	-1.72293
y	10.20717	-9.81245	0.39472
z	-4.59181	3.00752	-1.58429
μ [Debye]			6.03336

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.85743951	Eh
Final Single Point Energy	-1853.8807993
Nuclear Repulsion	2969.3336396	Eh
Dispersion correction	-0.023359798	Eh

Report data

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