Imiprothrin_RR_CONF128_water

Title:	Imiprothrin_RR_CONF128_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418542
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H22N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
Imiprothrin_RR_CONF128_water
O	-0.088299	-1.112270	0.508561
O	-1.485166	-1.347625	-1.235630
O	1.242654	0.063633	-2.247502
O	3.341134	-1.506554	1.477272
N	2.054816	-0.994030	-0.378152
N	3.851372	0.227007	0.048268
C	-2.417309	1.471203	-0.154208
C	-3.451833	0.429600	0.149455
C	-2.009972	0.175010	0.534225
C	-2.334497	2.717458	0.692575
C	-2.052109	1.722021	-1.596640
C	-4.452683	0.600408	1.221730
C	-1.210991	-0.831226	-0.179859
C	-5.767628	0.375655	1.128867
C	-6.665191	0.596936	2.309102
C	-6.472826	-0.093820	-0.106326
C	0.945547	-1.859596	-0.110776
C	2.085601	-0.074076	-1.393428
C	3.131932	-0.823187	0.499231
C	3.358993	0.702699	-1.220996
C	5.205928	0.478128	0.482067
C	6.190107	-0.242108	-0.322640
C	6.995617	-0.823101	-0.998173
H	-3.783830	-0.125260	-0.721652
H	-1.762476	0.284650	1.584370
H	-1.345740	3.170800	0.602705
H	-3.066551	3.454469	0.356424
H	-2.513525	2.527889	1.749877
H	-2.669811	2.532531	-1.988147
H	-1.009421	2.032077	-1.690006
H	-2.208826	0.858869	-2.239336
H	-4.069032	0.944513	2.177814
H	-7.434869	1.339094	2.081478
H	-7.194090	-0.321478	2.576829
H	-6.116998	0.938223	3.186947
H	-7.013072	-1.023345	0.089158
H	-7.224086	0.637385	-0.415734
H	-5.813074	-0.264655	-0.954370
H	1.263149	-2.631895	0.584147
H	0.615647	-2.328662	-1.034468
H	4.044190	0.481409	-2.045288
H	3.165274	1.776577	-1.214202
H	5.299999	0.200150	1.531796
H	5.397501	1.550765	0.428812
H	7.710489	-1.343428	-1.595878

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C13	1.346605
O1	C17	1.418066
O2	C13	1.206852
O3	C18	1.207877
O4	C19	1.211330
N5	C18	1.370419
N5	C19	1.399703
N5	C17	1.432191
N6	C21	1.444322
N6	C20	1.442134
N6	C19	1.350507
C7	C10	1.508990
C7	C11	1.508937
C7	C9	1.523148
C7	C8	1.499129
C8	C9	1.513878
C8	H24	1.084859
C8	C12	1.476702
C9	H25	1.084472
C9	C13	1.469965
C10	H28	1.088979
C10	H27	1.091827
C10	H26	1.091438
C11	H31	1.087497
C11	H29	1.091678
C11	H30	1.091811
C12	C14	1.337243
C12	H32	1.086137
C14	C15	1.499180
C14	C16	1.497803
C15	H34	1.093113
C15	H33	1.093168
C15	H35	1.089773
C16	H37	1.093063
C16	H38	1.087950
C16	H36	1.092747
C17	H39	1.086386
C17	H40	1.087228
C18	C20	1.501546
C20	H42	1.091232
C20	H41	1.094496
C21	H43	1.089978
C21	H44	1.090911
C21	C22	1.461130
C22	C23	1.201143
C23	H45	1.067255

Solvation input


CPCM Dielectric	-0.05216602Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1071.54060950	Eh
Nuclear Repulsion	1917.23428055	Eh
Electronic Energy	-2988.77489005	Eh
One Electron Energy	-5267.10512034	Eh
Two Electron Energy	2278.33023029	Eh
Potential Energy	-2138.40471102	Eh
Kinetic Energy	1066.86410152	Eh
Virial Ratio	2.00438341
Dispersion correction	-0.020815335	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.64447	33.75548	1.11100
y	13.98479	-12.18578	1.79902
z	3.76755	-3.35800	0.40955
μ [Debye]			5.47432

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.5406095	Eh
Final Single Point Energy	-1071.56142483
CPCM Dielectric	-0.05216602	Eh
Nuclear Repulsion	1917.23428055	Eh
Dispersion correction	-0.020815335	Eh

Report data

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