primisulfuron_CONF88_water

Title:	primisulfuron_CONF88_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425612
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_CONF88_water
S	-2.389691	-0.233284	-1.696957
F	0.349948	4.322698	0.757745
F	0.074494	3.120590	-1.014915
F	7.056723	-1.494026	0.556538
F	5.280329	-2.396414	1.391145
O	-2.642631	-0.799910	-3.003618
O	-2.685768	1.164856	-1.446740
O	-3.726314	1.434721	1.665646
O	-1.628180	0.722546	1.357824
O	-0.649242	-2.604860	-1.729406
O	1.852020	2.837464	0.309212
O	5.264410	-0.296297	0.647889
N	-0.766726	-0.372495	-1.349760
N	1.187193	-1.568779	-0.937361
N	1.477563	0.657386	-0.309995
N	3.214443	-0.927808	-0.150464
C	-3.222283	-1.213842	-0.481234
C	-3.437004	-0.709991	0.803068
C	-3.739485	-2.439968	-0.866747
C	-4.182987	-1.462194	1.697592
C	-4.465097	-3.189292	0.047507
C	-4.686186	-2.701060	1.323894
C	-2.821091	0.561183	1.286812
C	-0.119497	-1.576082	-1.366784
C	1.978957	-0.559900	-0.448919
C	2.299568	1.580751	0.161158
C	4.003222	0.015729	0.317257
C	3.611236	1.330817	0.504507
C	-3.254761	2.684456	2.187161
C	0.494106	3.088671	0.263111
C	5.728515	-1.580064	0.422572
H	-3.592173	-2.815245	-1.868672
H	-0.291502	0.436308	-0.942356
H	-4.362925	-1.090387	2.697192
H	-4.862503	-4.149767	-0.248486
H	-5.258381	-3.279988	2.035307
H	1.636325	-2.473957	-0.993970
H	4.271642	2.092288	0.891015
H	-2.630605	2.536071	3.066916
H	-4.143376	3.243982	2.461088
H	-2.700635	3.239060	1.429834
H	-0.101243	2.379718	0.836705
H	5.470842	-1.981878	-0.555104

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	1.769940
S1	N13	1.665515
S1	O7	1.450884
S1	O6	1.446515
F2	C30	1.337261
F3	C30	1.345527
F4	C31	1.337717
F5	C31	1.343664
O8	C29	1.433938
O8	C23	1.313778
O9	C23	1.205868
O10	C24	1.212645
O11	C30	1.381724
O11	C26	1.342217
O12	C31	1.383553
O12	C27	1.340624
N13	C24	1.366681
N13	H33	1.022731
N14	C24	1.375462
N14	C25	1.372335
N14	H37	1.012063
N15	C25	1.323813
N15	C26	1.322982
N16	C25	1.323200
N16	C27	1.315750
C17	C18	1.396210
C17	C19	1.385461
C18	C23	1.493064
C18	C20	1.386533
C19	C21	1.387033
C19	H32	1.079994
C20	C22	1.388398
C20	H34	1.081581
C21	C22	1.384346
C21	H35	1.080766
C22	H36	1.081052
C26	C28	1.378705
C27	C28	1.384981
C28	H38	1.079520
C29	H41	1.090039
C29	H39	1.088833
C29	H40	1.085238
C30	H42	1.089066
C31	H43	1.087980

Solvation input


CPCM Dielectric	-0.05082167Eh
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	-2122.26398074	Eh
Nuclear Repulsion	3576.66692665	Eh
Electronic Energy	-5698.93090739	Eh
One Electron Energy	-10036.19417132	Eh
Two Electron Energy	4337.26326393	Eh
Potential Energy	-4237.30992939	Eh
Kinetic Energy	2115.04594865	Eh
Virial Ratio	2.00341271
Dispersion correction	-0.024977939	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.51581	27.61248	0.09668
y	-4.88497	4.34065	-0.54432
z	6.97440	-4.14902	2.82538
μ [Debye]			7.31773

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2122.26398074	Eh
Final Single Point Energy	-2122.28895868
CPCM Dielectric	-0.05082167	Eh
Nuclear Repulsion	3576.66692665	Eh
Dispersion correction	-0.024977939	Eh

Report data

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