primisulfuron_CONF216_water

Title:	primisulfuron_CONF216_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425616
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_CONF216_water
S	-2.451298	-1.674572	0.771026
F	-0.772761	2.168340	1.246087
F	-0.543406	3.781042	-0.170925
F	5.929274	-1.440228	-1.071055
F	7.253839	-0.453611	0.322679
O	-2.814255	-2.266647	2.042787
O	-2.813763	-2.373615	-0.448594
O	-3.615707	-0.155942	-2.701963
O	-1.489881	-0.144025	-2.001171
O	-0.250573	-3.547454	0.728860
O	1.196378	2.580131	0.276828
O	5.268491	0.352338	0.072581
N	-0.806002	-1.354339	0.781055
N	1.405223	-2.033361	0.500723
N	1.261852	0.287875	0.381392
N	3.326304	-0.843204	0.279189
C	-3.064772	-0.019270	0.687436
C	-3.200171	0.621297	-0.545455
C	-3.487142	0.579025	1.863187
C	-3.757825	1.890541	-0.575746
C	-4.027933	1.854999	1.816155
C	-4.159895	2.506895	0.602067
C	-2.666815	0.046222	-1.817512
C	0.084869	-2.382925	0.670585
C	2.007605	-0.805890	0.383304
C	1.904175	1.439511	0.276489
C	3.932634	0.321013	0.181109
C	3.275167	1.540377	0.176037
C	-3.221132	-0.660379	-3.985447
C	-0.172411	2.526810	0.095796
C	5.985573	-0.829565	0.124692
H	-3.402029	0.065824	2.810478
H	-0.468459	-0.398017	0.646447
H	-3.871195	2.408942	-1.518312
H	-4.351617	2.331253	2.730617
H	-4.585216	3.500045	0.563156
H	2.036478	-2.823826	0.471860
H	3.789074	2.485758	0.090401
H	-4.137596	-0.758366	-4.558050
H	-2.745107	-1.635412	-3.892173
H	-2.548228	0.031203	-4.489936
H	-0.476962	1.860835	-0.711341
H	5.666188	-1.512065	0.909657

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	1.767304
S1	N13	1.676201
S1	O7	1.451728
S1	O6	1.449023
F2	C30	1.346139
F3	C30	1.334869
F4	C31	1.343834
F5	C31	1.337550
O8	C29	1.434391
O8	C23	1.312829
O9	C23	1.206275
O10	C24	1.213279
O11	C30	1.381738
O11	C26	1.342382
O12	C31	1.383408
O12	C27	1.340624
N13	C24	1.365227
N13	H33	1.023038
N14	C24	1.376366
N14	C25	1.372347
N14	H37	1.012003
N15	C25	1.323810
N15	C26	1.322819
N16	C25	1.323329
N16	C27	1.316304
C17	C18	1.395951
C17	C19	1.385187
C18	C23	1.494426
C18	C20	1.386678
C19	C21	1.386642
C19	H32	1.080731
C20	C22	1.388811
C20	H34	1.081676
C21	C22	1.384338
C21	H35	1.080662
C22	H36	1.081092
C26	C28	1.378363
C27	C28	1.385329
C28	H38	1.079435
C29	H40	1.089031
C29	H41	1.088850
C29	H39	1.085072
C30	H42	1.089837
C31	H43	1.088110

Solvation input


CPCM Dielectric	-0.06019061Eh
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	-2122.25932638	Eh
Nuclear Repulsion	3621.11221209	Eh
Electronic Energy	-5743.37153847	Eh
One Electron Energy	-10124.50535176	Eh
Two Electron Energy	4381.13381330	Eh
Potential Energy	-4237.29767089	Eh
Kinetic Energy	2115.03834451	Eh
Virial Ratio	2.00341411
Dispersion correction	-0.026195761	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.20664	25.46836	0.26172
y	1.58762	2.42917	4.01679
z	-7.15731	6.55791	-0.59940
μ [Debye]			10.34434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2122.25932638	Eh
Final Single Point Energy	-2122.28552214
CPCM Dielectric	-0.06019061	Eh
Nuclear Repulsion	3621.11221209	Eh
Dispersion correction	-0.026195761	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License