Nitenpyram_CONF35_water

Title:	Nitenpyram_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352620
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H15ClN4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Nitenpyram_CONF35_water
Cl	4.956457	-1.084356	-0.844927
O	-2.279046	4.005453	-0.919484
O	-3.099982	3.328424	0.944170
N	-1.586232	-0.445550	0.014035
N	-2.524545	0.814230	1.722296
N	2.665065	-0.050992	-0.168226
N	-2.446462	3.104989	-0.089363
C	-0.742933	-1.303608	0.841691
C	-1.509704	-0.664797	-1.429789
C	-2.015800	0.753712	0.495516
C	0.699144	-1.296345	0.402524
C	-1.718596	-2.118346	-1.810397
C	1.398014	-2.478712	0.194037
C	1.391228	-0.109204	0.205941
C	-1.896258	1.884062	-0.335728
C	2.727797	-2.437160	-0.186359
C	-3.066946	-0.286850	2.489110
C	3.296037	-1.186381	-0.352157
H	-1.120897	-2.326767	0.836020
H	-0.784476	-0.968488	1.875487
H	-2.295283	-0.072859	-1.895698
H	-0.557410	-0.310285	-1.837921
H	-0.918426	-2.772568	-1.465613
H	-2.665514	-2.502059	-1.431093
H	-1.742956	-2.188866	-2.897603
H	-2.781933	1.744825	2.020825
H	0.906541	-3.434601	0.327750
H	0.901410	0.847474	0.351800
H	-1.314084	1.833040	-1.239197
H	3.293814	-3.341943	-0.354385
H	-2.394864	-0.609409	3.284235
H	-3.289454	-1.139584	1.852787
H	-3.995269	0.043735	2.949887

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C18	1.735000
O2	N7	1.236109
O3	N7	1.243062
N4	C9	1.462379
N4	C10	1.361830
N4	C8	1.460285
N5	C10	1.329463
N5	H26	1.010631
N5	C17	1.447266
N6	C18	1.311893
N6	C14	1.328928
N7	C15	1.361647
C8	C11	1.507483
C8	H19	1.090754
C8	H20	1.087550
C9	H22	1.095041
C9	C12	1.517005
C9	H21	1.088392
C10	C15	1.408172
C11	C13	1.389200
C11	C14	1.388139
C12	H25	1.089763
C12	H24	1.089844
C12	H23	1.089566
C13	H27	1.083120
C13	C16	1.383745
C14	H28	1.084633
C15	H29	1.076005
C16	C18	1.383775
C16	H30	1.080389
C17	H33	1.087835
C17	H31	1.089937
C17	H32	1.087001

Solvation input


CPCM Dielectric	-0.05629071Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1257.85961292	Eh
Nuclear Repulsion	1445.10037901	Eh
Electronic Energy	-2702.95999193	Eh
One Electron Energy	-4588.93177469	Eh
Two Electron Energy	1885.97178276	Eh
Potential Energy	-2511.72696795	Eh
Kinetic Energy	1253.86735504	Eh
Virial Ratio	2.00318396
Dispersion correction	-0.016020057	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.30371	23.67552	-0.62819
y	-12.69901	6.84328	-5.85573
z	3.38577	-1.98381	1.40196
μ [Debye]			15.38778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.85961292	Eh
Final Single Point Energy	-1257.87563297
CPCM Dielectric	-0.05629071	Eh
Nuclear Repulsion	1445.10037901	Eh
Dispersion correction	-0.016020057	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License