primisulfuron_CONF99_water

Title:	primisulfuron_CONF99_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425602
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_CONF99_water
S	-1.629200	-2.264901	0.890755
F	2.712155	4.842983	3.050514
F	3.241058	6.209691	1.462620
F	3.271035	-1.758324	-2.321662
F	2.360996	-2.120784	-0.397352
O	-2.079292	-2.699543	2.194712
O	-0.821812	-3.152783	0.075486
O	-1.628239	-2.722638	-3.028472
O	-0.748707	-0.932551	-2.013830
O	-2.223844	0.279205	2.230259
O	3.245831	4.096751	1.022138
O	3.255945	-0.134384	-0.898322
N	-0.680888	-0.903765	1.065264
N	-0.292974	1.305947	1.695305
N	1.477214	2.684839	1.367420
N	1.474242	0.543582	0.381968
C	-3.034884	-1.749631	-0.054132
C	-2.940926	-1.631514	-1.441352
C	-4.242401	-1.571746	0.601870
C	-4.084824	-1.326805	-2.163650
C	-5.372087	-1.245402	-0.133131
C	-5.292699	-1.124142	-1.510160
C	-1.642676	-1.725904	-2.172640
C	-1.137490	0.220190	1.694701
C	0.935239	1.503619	1.116456
C	2.650275	2.912668	0.816907
C	2.656588	0.805575	-0.150900
C	3.324156	1.999438	0.023137
C	-0.438182	-2.903386	-3.806544
C	2.580761	5.078356	1.733482
C	2.516095	-1.201677	-1.369601
H	-4.315718	-1.690160	1.672639
H	0.201115	-0.860785	0.548986
H	-4.034482	-1.231227	-3.239764
H	-6.313721	-1.096023	0.375752
H	-6.174106	-0.876489	-2.084994
H	-0.653998	2.100095	2.208116
H	4.282986	2.206767	-0.427222
H	-0.625486	-3.767137	-4.436126
H	0.419804	-3.106067	-3.165812
H	-0.235954	-2.034281	-4.430363
H	1.528887	5.182466	1.475419
H	1.545785	-0.916564	-1.772853

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	1.770385
S1	N13	1.668065
S1	O7	1.450818
S1	O6	1.446306
F2	C30	1.344336
F3	C30	1.337639
F4	C31	1.336492
F5	C31	1.346878
O8	C29	1.433283
O8	C23	1.313825
O9	C23	1.205741
O10	C24	1.212629
O11	C30	1.382706
O11	C26	1.341216
O12	C31	1.381520
O12	C27	1.342159
N13	C24	1.366730
N13	H33	1.022898
N14	C24	1.375527
N14	C25	1.372096
N14	H37	1.011921
N15	C25	1.323632
N15	C26	1.315691
N16	C25	1.323506
N16	C27	1.323076
C17	C18	1.395406
C17	C19	1.385669
C18	C23	1.493032
C18	C20	1.386746
C19	C21	1.386693
C19	H32	1.079789
C20	C22	1.388194
C20	H34	1.081522
C21	C22	1.384635
C21	H35	1.080718
C22	H36	1.081039
C26	C28	1.384982
C27	C28	1.378856
C28	H38	1.079427
C29	H40	1.089843
C29	H41	1.088756
C29	H39	1.085137
C30	H42	1.088060
C31	H43	1.088762

Solvation input


CPCM Dielectric	-0.05099427Eh
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	-2122.26414968	Eh
Nuclear Repulsion	3573.25287028	Eh
Electronic Energy	-5695.51701996	Eh
One Electron Energy	-10029.28895108	Eh
Two Electron Energy	4333.77193112	Eh
Potential Energy	-4237.30640348	Eh
Kinetic Energy	2115.04225379	Eh
Virial Ratio	2.00341454
Dispersion correction	-0.025011177	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.22029	23.10290	-1.11739
y	-12.36145	14.34082	1.97937
z	-14.51490	11.37930	-3.13560
μ [Debye]			9.84383

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2122.26414968	Eh
Final Single Point Energy	-2122.28916086
CPCM Dielectric	-0.05099427	Eh
Nuclear Repulsion	3573.25287028	Eh
Dispersion correction	-0.025011177	Eh

Report data

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