Tetramethrin_RR_CONF107_gas

Title:	Tetramethrin_RR_CONF107_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415017
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_RR_CONF107_gas
O	-0.176085	1.078926	0.183501
O	-1.582064	1.052042	1.929181
O	2.921595	2.674681	-0.847277
O	1.840686	-0.993549	1.615733
N	2.093213	1.044881	0.565633
C	-2.662827	-1.415516	0.268896
C	-3.635358	-0.272395	0.250875
C	-2.190058	-0.025888	-0.118204
C	-2.270999	-2.006953	1.602009
C	-2.684111	-2.439929	-0.839967
C	-4.687702	-0.138665	-0.772399
C	-1.326691	0.752476	0.794529
C	-5.941782	0.280629	-0.587241
C	0.864256	1.642165	0.966076
C	-6.901337	0.354686	-1.737915
C	-6.519840	0.707464	0.727876
C	4.024586	0.536950	-0.577637
C	3.713753	-0.535938	0.149647
C	5.208107	0.651533	-1.466427
C	4.509077	-1.787922	0.208632
C	5.809890	-0.736605	-1.697423
C	5.890981	-1.547209	-0.403220
C	2.989031	1.583340	-0.355167
C	2.450764	-0.262327	0.886478
H	-3.889732	0.096076	1.238151
H	-1.962763	0.104066	-1.170757
H	-2.922285	-2.851754	1.832439
H	-1.243326	-2.374768	1.578874
H	-2.349802	-1.296549	2.421100
H	-1.730036	-2.967113	-0.884844
H	-3.465547	-3.180380	-0.662468
H	-2.860280	-2.004711	-1.822370
H	-4.404605	-0.413489	-1.784215
H	0.690647	1.464988	2.026325
H	0.925490	2.714154	0.780924
H	-7.255643	1.377408	-1.889226
H	-6.452556	0.015064	-2.670549
H	-7.787913	-0.256461	-1.551013
H	-7.372913	0.078956	0.995207
H	-5.812413	0.668280	1.552628
H	-6.896943	1.731199	0.666187
H	4.929117	1.123324	-2.411194
H	5.942561	1.321319	-1.007520
H	4.590506	-2.137144	1.240361
H	3.977555	-2.579539	-0.329418
H	5.196434	-1.277187	-2.424003
H	6.801592	-0.639632	-2.141569
H	6.515153	-1.012653	0.318616
H	6.383599	-2.502680	-0.589193

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	1.343063
O1	C14	1.418440
O2	C12	1.200996
O3	C23	1.199060
O4	C24	1.199456
N5	C24	1.392687
N5	C23	1.392947
N5	C14	1.423881
C6	C8	1.518033
C6	C9	1.510138
C6	C7	1.500955
C6	C10	1.509785
C7	C8	1.511912
C7	C11	1.473907
C7	H25	1.084062
C8	C12	1.477949
C8	H26	1.084628
C9	H29	1.087103
C9	H27	1.091311
C9	H28	1.091758
C10	H31	1.091062
C10	H32	1.088837
C10	H30	1.090961
C11	H33	1.086022
C11	C13	1.335218
C13	C15	1.500094
C13	C16	1.498623
C14	H35	1.089583
C14	H34	1.088880
C15	H37	1.089290
C15	H36	1.092881
C15	H38	1.092909
C16	H41	1.092724
C16	H40	1.087292
C16	H39	1.092805
C17	C23	1.488892
C17	C19	1.484520
C17	C18	1.332910
C18	C24	1.487590
C18	C20	1.484413
C19	H42	1.092249
C19	H43	1.094820
C19	C21	1.530500
C20	H44	1.092269
C20	C22	1.530348
C20	H45	1.094838
C21	C22	1.529253
C21	H46	1.093835
C21	H47	1.090936
C22	H49	1.090955
C22	H48	1.093795

Total SCF energy

	Value	Units
Total Energy	-1094.85565292	Eh
Nuclear Repulsion	2052.78894652	Eh
Electronic Energy	-3147.64459944	Eh
One Electron Energy	-5567.43137931	Eh
Two Electron Energy	2419.78677987	Eh
Potential Energy	-2184.94943199	Eh
Kinetic Energy	1090.09377907	Eh
Virial Ratio	2.00436832
Dispersion correction	-0.022148614	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.29780	21.30397	1.00618
y	-14.15820	13.25740	-0.90080
z	-7.28153	6.43382	-0.84771
μ [Debye]			4.05290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85565292	Eh
Final Single Point Energy	-1094.87780153
Nuclear Repulsion	2052.78894652	Eh
Dispersion correction	-0.022148614	Eh

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