Tetramethrin_1R_CONF216_water

Title:	Tetramethrin_1R_CONF216_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406986
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tetramethrin_1R_CONF216_water
O	0.517592	1.320300	-0.539617
O	1.745594	3.103159	-1.064889
O	-2.469015	0.685425	-2.351986
O	-1.537695	1.304886	2.051671
N	-1.762280	1.297615	-0.242631
C	3.228140	0.510610	0.823996
C	2.835370	-0.398296	-0.303894
C	2.868674	1.091139	-0.536855
C	2.291419	0.654051	1.997639
C	4.682389	0.606152	1.212061
C	3.828334	-1.256671	-0.997296
C	1.679126	1.936306	-0.743398
C	3.987910	-2.565537	-0.783075
C	-0.661143	2.127677	-0.580263
C	5.006303	-3.360215	-1.541998
C	3.183294	-3.348344	0.208626
C	-3.488282	-0.224701	-0.352881
C	-3.213835	-0.044381	0.940145
C	-4.550019	-1.113636	-0.883363
C	-3.931664	-0.692337	2.063804
C	-5.036618	-2.045282	0.228057
C	-5.236091	-1.303277	1.548532
C	-2.553470	0.602700	-1.152804
C	-2.087560	0.911852	1.053073
H	1.844728	-0.829083	-0.198216
H	3.721566	1.468356	-1.091800
H	2.359150	1.650972	2.437703
H	2.569045	-0.063569	2.772115
H	1.250215	0.465849	1.745211
H	4.952950	-0.217146	1.876467
H	4.876483	1.538358	1.745637
H	5.350337	0.570963	0.352165
H	4.470586	-0.771332	-1.726671
H	-0.815665	2.538664	-1.576850
H	-0.586356	2.946269	0.134864
H	5.550833	-2.750898	-2.262993
H	4.535902	-4.184775	-2.083870
H	5.733372	-3.813547	-0.863335
H	2.536772	-2.727586	0.826695
H	3.841655	-3.909109	0.876427
H	2.556367	-4.088181	-0.296154
H	-5.373367	-0.501119	-1.263982
H	-4.178703	-1.684202	-1.737552
H	-3.289842	-1.462041	2.503868
H	-4.125068	0.030751	2.859178
H	-5.968628	-2.521401	-0.077936
H	-4.306157	-2.846619	0.369592
H	-5.642515	-1.980477	2.300510
H	-5.974448	-0.508906	1.409427

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	C12	1.330470
O1	C14	1.429310
O2	C12	1.212155
O3	C23	1.204995
O4	C24	1.205830
N5	C24	1.390492
N5	C23	1.391870
N5	C14	1.419683
C6	C7	1.500838
C6	C10	1.508165
C6	C8	1.522546
C6	C9	1.508463
C7	C8	1.507911
C7	H25	1.085411
C7	C11	1.484450
C8	C12	1.473768
C8	H26	1.085210
C9	H28	1.091727
C9	H27	1.091831
C9	H29	1.087771
C10	H31	1.091505
C10	H30	1.091997
C10	H32	1.089410
C11	C13	1.335846
C11	H33	1.086292
C13	C16	1.497887
C13	C15	1.498199
C14	H34	1.089024
C14	H35	1.089538
C15	H36	1.089777
C15	H38	1.093034
C15	H37	1.093070
C16	H41	1.093252
C16	H40	1.092637
C16	H39	1.088733
C17	C18	1.334074
C17	C19	1.482870
C17	C23	1.482681
C18	C24	1.481766
C18	C20	1.482476
C19	H43	1.092273
C19	C21	1.529705
C19	H42	1.094509
C20	C22	1.529798
C20	H44	1.094548
C20	H45	1.092191
C21	H47	1.093502
C21	H46	1.090396
C21	C22	1.527748
C22	H49	1.093411
C22	H48	1.090528

Solvation input


CPCM Dielectric	-0.03801499Eh
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	-1094.86853690	Eh
Nuclear Repulsion	2091.49537726	Eh
Electronic Energy	-3186.36391415	Eh
One Electron Energy	-5644.64351911	Eh
Two Electron Energy	2458.27960495	Eh
Potential Energy	-2184.90426827	Eh
Kinetic Energy	1090.03573138	Eh
Virial Ratio	2.00443362
Dispersion correction	-0.023448550	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.05194	-16.39661	-1.34467
y	-22.22175	19.82960	-2.39216
z	8.32528	-7.20994	1.11534
μ [Debye]			7.52928

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.8685369	Eh
Final Single Point Energy	-1094.89198545
CPCM Dielectric	-0.03801499	Eh
Nuclear Repulsion	2091.49537726	Eh
Dispersion correction	-0.023448550	Eh

Report data

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