prosulfuron_CONF518_water

Title:	prosulfuron_CONF518_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426991
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_CONF518_water
S	1.233027	1.545582	1.648736
F	2.071814	-3.717491	0.524845
F	2.695950	-4.311272	-1.446233
F	0.832127	-3.270522	-1.172892
O	1.390540	0.426181	2.559722
O	1.082295	2.872574	2.210174
O	-0.008295	2.935668	-0.629322
O	-5.948728	-0.283901	-1.111746
N	-0.135536	1.156378	0.773326
N	-1.840134	1.624028	-0.739457
N	-2.403777	-0.186858	0.609336
N	-3.900327	0.696950	-0.975628
N	-4.540041	-1.123654	0.382750
C	2.904692	0.438655	-0.286094
C	2.181586	-0.880288	-0.164036
C	2.538165	1.577616	0.450097
C	2.828692	-2.017947	-0.943660
C	3.969473	0.595550	-1.168415
C	3.196825	2.792691	0.313217
C	2.107472	-3.322547	-0.757531
C	4.638813	1.802848	-1.309883
C	4.257361	2.906294	-0.568381
C	-0.613519	1.971856	-0.213178
C	-2.736188	0.669017	-0.342107
C	-3.348372	-1.071249	0.942846
C	-4.757093	-0.217532	-0.568945
C	-3.007949	-2.055569	2.000076
C	-6.303081	0.654310	-2.128898
H	2.120591	-1.156301	0.887881
H	1.154129	-0.743627	-0.511008
H	2.842678	-1.804843	-2.013873
H	3.862907	-2.164050	-0.625622
H	4.298652	-0.239191	-1.769769
H	2.890407	3.654242	0.887550
H	5.461514	1.873419	-2.008415
H	4.771369	3.851209	-0.673656
H	-0.730043	0.376753	1.092029
H	-2.162713	2.240246	-1.474903
H	-2.287101	-2.776346	1.609404
H	-2.538674	-1.562067	2.849967
H	-3.887273	-2.597105	2.336238
H	-5.661119	0.556120	-3.002988
H	-6.260979	1.677535	-1.758652
H	-7.325409	0.413528	-2.404375

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	1.772328
S1	N9	1.670565
S1	O5	1.451814
S1	O6	1.448738
F2	C20	1.342289
F3	C20	1.340968
F4	C20	1.342288
O7	C23	1.211778
O8	C28	1.428427
O8	C26	1.311119
N9	C23	1.366258
N9	H37	1.030934
N10	C23	1.379325
N10	C24	1.368520
N10	H38	1.012256
N11	C25	1.336277
N11	C24	1.322219
N12	C24	1.325650
N12	C26	1.317466
N13	C26	1.331875
N13	C25	1.317774
C14	C15	1.509103
C14	C16	1.404831
C14	C18	1.391713
C15	C17	1.523426
C15	H30	1.093039
C15	H29	1.089235
C16	C19	1.388876
C17	C20	1.502259
C17	H32	1.091831
C17	H31	1.091313
C18	C21	1.387659
C18	H33	1.080175
C19	C22	1.383784
C19	H34	1.079824
C21	C22	1.383085
C21	H35	1.081556
C22	H36	1.080811
C25	C27	1.484085
C27	H39	1.091680
C27	H40	1.089072
C27	H41	1.086037
C28	H43	1.088965
C28	H42	1.088940
C28	H44	1.085826

Solvation input


CPCM Dielectric	-0.04998456Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1853.88423387	Eh
Nuclear Repulsion	2983.24786230	Eh
Electronic Energy	-4837.13209617	Eh
One Electron Energy	-8478.29190521	Eh
Two Electron Energy	3641.15980903	Eh
Potential Energy	-3701.27607448	Eh
Kinetic Energy	1847.39184061	Eh
Virial Ratio	2.00351436
Dispersion correction	-0.022504438	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.62789	8.37225	-0.25564
y	11.78413	-12.01053	-0.22640
z	-4.19491	1.43497	-2.75994
μ [Debye]			7.06870

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88423387	Eh
Final Single Point Energy	-1853.90673831
CPCM Dielectric	-0.04998456	Eh
Nuclear Repulsion	2983.2478623	Eh
Dispersion correction	-0.022504438	Eh

Report data

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