Tetramethrin_RS_CONF175_gas

Title:	Tetramethrin_RS_CONF175_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406700
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_RS_CONF175_gas
O	0.378225	0.593605	0.422487
O	1.812196	2.146890	-0.289170
O	-2.557091	1.537584	2.047574
O	-1.800974	-0.827622	-1.766991
N	-1.881505	0.599942	0.046756
C	3.872428	0.734709	1.573519
C	3.981791	0.045701	0.257693
C	2.609672	0.223582	0.908770
C	4.298635	-0.042248	2.798204
C	4.147091	2.213748	1.690042
C	4.359841	0.756623	-0.988641
C	1.609256	1.111168	0.286118
C	3.982930	0.396516	-2.214877
C	-0.682126	1.328982	-0.171256
C	4.434572	1.158134	-3.423016
C	3.070140	-0.758648	-2.491402
C	-3.738272	-0.321698	1.045988
C	-3.512328	-1.020084	-0.066323
C	-4.860674	-0.555929	1.988175
C	-4.328503	-2.168655	-0.533029
C	-5.894676	-1.473708	1.332580
C	-5.235076	-2.644656	0.604173
C	-2.691239	0.727523	1.173798
C	-2.310886	-0.463416	-0.744737
H	4.326498	-0.984449	0.307234
H	2.181587	-0.669439	1.349362
H	5.368273	0.080763	2.977454
H	3.769501	0.307423	3.686419
H	4.103131	-1.110425	2.694728
H	3.613744	2.632379	2.545129
H	5.213728	2.373795	1.859701
H	3.855097	2.780769	0.811434
H	5.005495	1.621941	-0.881435
H	-0.518300	1.444955	-1.242823
H	-0.774510	2.314551	0.285515
H	3.578720	1.566026	-3.966300
H	5.089929	1.987838	-3.161750
H	4.970652	0.511602	-4.122310
H	2.767201	-1.290769	-1.591941
H	2.161060	-0.417759	-2.993443
H	3.543489	-1.478293	-3.164034
H	-4.472412	-1.001909	2.909644
H	-5.308928	0.394109	2.287621
H	-4.922198	-1.864506	-1.401144
H	-3.681270	-2.974556	-0.886109
H	-6.590682	-1.843587	2.086795
H	-6.488811	-0.894519	0.619759
H	-5.996541	-3.320462	0.212326
H	-4.642215	-3.225242	1.316926

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	1.342351
O1	C14	1.420442
O2	C12	1.202024
O3	C23	1.199033
O4	C24	1.199024
N5	C24	1.393399
N5	C14	1.420401
N5	C23	1.393617
C6	C10	1.508832
C6	C8	1.515815
C6	C9	1.511677
C6	C7	1.489325
C7	C8	1.529135
C7	H25	1.087422
C7	C11	1.483806
C8	H26	1.083912
C8	C12	1.475241
C9	H29	1.090840
C9	H27	1.091507
C9	H28	1.091411
C10	H31	1.091840
C10	H32	1.085691
C10	H30	1.091277
C11	C13	1.332439
C11	H33	1.084960
C13	C15	1.497879
C13	C16	1.498017
C14	H35	1.090193
C14	H34	1.090204
C15	H37	1.089110
C15	H38	1.092885
C15	H36	1.092710
C16	H41	1.092878
C16	H40	1.093013
C16	H39	1.088097
C17	C19	1.484037
C17	C23	1.487776
C17	C18	1.332678
C18	C20	1.484308
C18	C24	1.487813
C19	H43	1.092324
C19	C21	1.530125
C19	H42	1.094875
C20	C22	1.530255
C20	H45	1.092269
C20	H44	1.094808
C21	C22	1.528649
C21	H47	1.093878
C21	H46	1.090906
C22	H49	1.093883
C22	H48	1.090911

Total SCF energy

	Value	Units
Total Energy	-1094.85254578	Eh
Nuclear Repulsion	2081.59457180	Eh
Electronic Energy	-3176.44711757	Eh
One Electron Energy	-5625.24672450	Eh
Two Electron Energy	2448.79960693	Eh
Potential Energy	-2184.95333227	Eh
Kinetic Energy	1090.10078650	Eh
Virial Ratio	2.00435901
Dispersion correction	-0.023087348	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.63409	-16.60957	-0.97548
y	-6.47007	5.26216	-1.20791
z	-0.88894	1.27354	0.38460
μ [Debye]			4.06569

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85254578	Eh
Final Single Point Energy	-1094.87563312
Nuclear Repulsion	2081.5945718	Eh
Dispersion correction	-0.023087348	Eh

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