primisulfuron_CONF95_water

Title:	primisulfuron_CONF95_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425605
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H12F4N4O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
primisulfuron_CONF95_water
S	-2.476602	-0.456863	1.504884
F	0.010534	2.938266	1.408056
F	0.385959	4.367438	-0.166635
F	6.835362	-1.518803	-1.282120
F	5.957329	-2.074427	0.612014
O	-2.757203	0.965367	1.443939
O	-2.793790	-1.199482	2.704751
O	-3.669354	1.687642	-1.643125
O	-1.588345	0.920110	-1.351863
O	-0.752098	-2.824494	1.244097
O	1.865999	2.830006	0.168210
O	5.281435	-0.254285	-0.477645
N	-0.838170	-0.559137	1.215663
N	1.128972	-1.703073	0.717398
N	1.460074	0.587773	0.448438
N	3.196803	-0.974566	0.136288
C	-3.255774	-1.247605	0.125091
C	-3.422363	-0.559625	-1.077999
C	-3.785395	-2.515111	0.305732
C	-4.133899	-1.168643	-2.101018
C	-4.472346	-3.119663	-0.736440
C	-4.647320	-2.447562	-1.933839
C	-2.783748	0.761900	-1.350495
C	-0.199328	-1.758973	1.072328
C	1.947963	-0.642325	0.422626
C	2.305111	1.561784	0.152673
C	4.007796	0.018960	-0.158666
C	3.629181	1.351290	-0.169476
C	-3.173153	2.990774	-1.974823
C	0.506766	3.078007	0.164380
C	5.683326	-1.571292	-0.603855
H	-3.677402	-3.033551	1.246648
H	-0.338717	0.299269	0.970895
H	-4.276565	-0.652918	-3.040873
H	-4.876844	-4.112731	-0.601715
H	-5.189519	-2.913633	-2.744716
H	1.570614	-2.611503	0.655214
H	4.306130	2.153184	-0.422159
H	-2.534640	2.958707	-2.855958
H	-2.626080	3.426058	-1.139111
H	-4.048957	3.596464	-2.182231
H	-0.049663	2.453948	-0.533078
H	4.968694	-2.208647	-1.119949

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	C17	1.770935
S1	N13	1.666904
S1	O6	1.450927
S1	O7	1.446296
F2	C30	1.346293
F3	C30	1.336711
F4	C31	1.337903
F5	C31	1.344083
O8	C29	1.433315
O8	C23	1.314127
O9	C23	1.205828
O10	C24	1.212598
O11	C30	1.381678
O11	C26	1.342180
O12	C31	1.382734
O12	C27	1.341107
N13	C24	1.366847
N13	H33	1.022852
N14	C24	1.376038
N14	C25	1.372160
N14	H37	1.012008
N15	C25	1.323572
N15	C26	1.322975
N16	C25	1.323622
N16	C27	1.315979
C17	C18	1.395885
C17	C19	1.385533
C18	C23	1.492820
C18	C20	1.386995
C19	C21	1.386906
C19	H32	1.079706
C20	C22	1.388230
C20	H34	1.081505
C21	C22	1.384233
C21	H35	1.080719
C22	H36	1.081075
C26	C28	1.378858
C27	C28	1.385124
C28	H38	1.079418
C29	H40	1.089576
C29	H39	1.088635
C29	H41	1.084855
C30	H42	1.088812
C31	H43	1.087784

Solvation input


CPCM Dielectric	-0.05106228Eh
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	-2122.26412041	Eh
Nuclear Repulsion	3572.85378971	Eh
Electronic Energy	-5695.11791012	Eh
One Electron Energy	-10028.46091501	Eh
Two Electron Energy	4333.34300489	Eh
Potential Energy	-4237.30396883	Eh
Kinetic Energy	2115.03984841	Eh
Virial Ratio	2.00341567
Dispersion correction	-0.024940792	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.10718	28.02091	-0.08627
y	-3.83300	3.60137	-0.23163
z	-11.91828	7.97907	-3.93921
μ [Debye]			10.03236

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2122.26412041	Eh
Final Single Point Energy	-2122.2890612
CPCM Dielectric	-0.05106228	Eh
Nuclear Repulsion	3572.85378971	Eh
Dispersion correction	-0.024940792	Eh

Report data

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