prosulfuron_CONF481_water

Title:	prosulfuron_CONF481_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427007
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_CONF481_water
S	0.598356	-0.215850	1.023630
F	2.985248	-3.807279	-1.220093
F	4.834518	-3.929379	-0.125966
F	4.798019	-3.044076	-2.088015
O	0.801239	-1.589269	0.615046
O	0.411031	0.068674	2.435379
O	-0.197294	0.051706	-1.818092
O	-4.562892	1.085052	2.582150
N	-0.809193	0.377518	0.339959
N	-2.311355	0.722757	-1.404803
N	-4.540019	1.192249	-1.371760
N	-3.372386	0.922464	0.650817
N	-5.680474	1.364945	0.679489
C	2.822296	0.461692	-0.561938
C	2.972280	-0.898814	-1.188745
C	1.865963	0.849551	0.383229
C	3.851105	-1.796074	-0.314679
C	3.762333	1.427350	-0.925344
C	1.846449	2.136153	0.922709
C	4.113730	-3.138074	-0.935229
C	3.754021	2.705612	-0.397603
C	2.787833	3.066873	0.530175
C	-1.043658	0.351843	-1.003186
C	-3.443682	0.953489	-0.672541
C	-5.636469	1.395747	-0.645496
C	-4.522068	1.121717	1.272093
C	-6.904583	1.636217	-1.379141
C	-3.364773	0.797391	3.305906
H	2.009889	-1.361480	-1.379199
H	3.448979	-0.755806	-2.159394
H	4.815982	-1.317795	-0.134452
H	3.389076	-1.957297	0.659499
H	4.519390	1.159259	-1.651697
H	1.095346	2.422093	1.646502
H	4.501957	3.420493	-0.713050
H	2.767432	4.063087	0.948912
H	-1.586819	0.609935	0.969285
H	-2.438077	0.740719	-2.408921
H	-7.645491	2.118011	-0.747062
H	-6.735457	2.237390	-2.269928
H	-7.314028	0.678183	-1.707758
H	-2.601351	1.554913	3.131503
H	-2.977113	-0.189686	3.055392
H	-3.646251	0.812129	4.354448

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	1.775393
S1	N9	1.673525
S1	O6	1.452267
S1	O5	1.447198
F2	C20	1.342555
F3	C20	1.341866
F4	C20	1.343876
O7	C23	1.212636
O8	C28	1.429007
O8	C26	1.311206
N9	C23	1.363698
N9	H37	1.027020
N10	C23	1.380554
N10	C24	1.368068
N10	H38	1.012242
N11	C25	1.330817
N11	C24	1.322070
N12	C24	1.325640
N12	C26	1.321913
N13	C25	1.326073
N13	C26	1.323723
C14	C15	1.505443
C14	C16	1.399410
C14	C18	1.395790
C15	C17	1.530163
C15	H30	1.090804
C15	H29	1.084679
C16	C19	1.395265
C17	C20	1.501672
C17	H31	1.091888
C17	H32	1.090177
C18	C21	1.382944
C18	H33	1.082865
C19	C22	1.380770
C19	H34	1.081570
C21	C22	1.387372
C21	H35	1.081651
C22	H36	1.080833
C25	C27	1.484646
C27	H41	1.092458
C27	H40	1.087894
C27	H39	1.086551
C28	H43	1.089660
C28	H42	1.089527
C28	H44	1.085766

Solvation input


CPCM Dielectric	-0.04570401Eh
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	-1853.88294900	Eh
Nuclear Repulsion	2955.13847342	Eh
Electronic Energy	-4809.02142242	Eh
One Electron Energy	-8422.44108032	Eh
Two Electron Energy	3613.41965790	Eh
Potential Energy	-3701.26905473	Eh
Kinetic Energy	1847.38610573	Eh
Virial Ratio	2.00351678
Dispersion correction	-0.023464321	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.55205	18.94297	-0.60908
y	23.55632	-20.34518	3.21113
z	4.83336	-4.95740	-0.12404
μ [Debye]			8.31356

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.882949	Eh
Final Single Point Energy	-1853.90641332
CPCM Dielectric	-0.04570401	Eh
Nuclear Repulsion	2955.13847342	Eh
Dispersion correction	-0.023464321	Eh

Report data

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