Tetramethrin_1R_CONF101_water

Title:	Tetramethrin_1R_CONF101_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408279
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_CONF101_water
O	0.418866	1.203674	0.085958
O	1.541056	0.952272	-1.843565
O	-2.758091	2.470302	1.406512
O	-1.510830	-0.486683	-1.806576
N	-1.861977	1.251825	-0.337875
C	2.547139	-1.643483	-0.384600
C	3.618583	-0.609331	-0.374260
C	2.227218	-0.238503	0.113782
C	2.016439	-2.128199	-1.711441
C	2.524978	-2.712407	0.680569
C	4.759884	-0.636464	0.571581
C	1.396148	0.679180	-0.675448
C	5.632578	0.360143	0.744748
C	-0.627470	1.942178	-0.529153
C	6.788643	0.223499	1.687546
C	5.540809	1.676205	0.036497
C	-3.831925	0.471350	0.564594
C	-3.457398	-0.410689	-0.363283
C	-5.075403	0.390557	1.368225
C	-4.200241	-1.644019	-0.717252
C	-6.009492	-0.654655	0.756002
C	-5.259318	-1.922801	0.351268
C	-2.801270	1.534468	0.648081
C	-2.179365	0.049445	-0.957012
H	3.845338	-0.198913	-1.354198
H	2.094388	-0.159831	1.186509
H	2.565501	-3.022005	-2.013306
H	2.124359	-1.398661	-2.510551
H	0.961659	-2.400181	-1.638842
H	2.828816	-2.342059	1.659151
H	3.187553	-3.537501	0.412213
H	1.517619	-3.119231	0.783566
H	4.903852	-1.547096	1.145316
H	-0.443527	2.092274	-1.590288
H	-0.691214	2.912940	-0.043432
H	6.805520	-0.748803	2.179326
H	6.757253	0.994802	2.461203
H	7.738675	0.353016	1.162807
H	5.506206	2.494498	0.760150
H	4.664442	1.763803	-0.603630
H	6.427569	1.850007	-0.578340
H	-4.823759	0.131425	2.401360
H	-5.560306	1.368534	1.412265
H	-4.663924	-1.518287	-1.700559
H	-3.511316	-2.486289	-0.813641
H	-6.799861	-0.897775	1.466715
H	-6.498406	-0.227875	-0.124017
H	-5.961341	-2.670975	-0.018096
H	-4.775822	-2.353102	1.232524

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	1.345330
O1	C14	1.420763
O2	C12	1.208336
O3	C23	1.205349
O4	C24	1.206703
N5	C24	1.389166
N5	C14	1.427299
N5	C23	1.390780
C6	C8	1.524698
C6	C9	1.509006
C6	C7	1.489151
C6	C10	1.509197
C7	C8	1.520393
C7	C11	1.482538
C7	H25	1.086342
C8	C12	1.468231
C8	H26	1.083779
C9	H27	1.091550
C9	H28	1.087405
C9	H29	1.091699
C10	H30	1.089540
C10	H32	1.091277
C10	H31	1.091696
C11	H33	1.085886
C11	C13	1.335967
C13	C15	1.498007
C13	C16	1.497351
C14	H34	1.087369
C14	H35	1.087367
C15	H37	1.092904
C15	H38	1.093017
C15	H36	1.089726
C16	H40	1.088786
C16	H41	1.092966
C16	H39	1.092920
C17	C23	1.483051
C17	C19	1.482764
C17	C18	1.333874
C18	C24	1.482432
C18	C20	1.482637
C19	H42	1.094460
C19	H43	1.092479
C19	C21	1.529643
C20	H44	1.094396
C20	H45	1.092395
C20	C22	1.530065
C21	H47	1.093440
C21	H46	1.090368
C21	C22	1.527994
C22	H48	1.090427
C22	H49	1.093407

Solvation input


CPCM Dielectric	-0.03771998Eh
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	-1094.86858120	Eh
Nuclear Repulsion	2081.42294712	Eh
Electronic Energy	-3176.29152833	Eh
One Electron Energy	-5625.33864416	Eh
Two Electron Energy	2449.04711583	Eh
Potential Energy	-2184.91052479	Eh
Kinetic Energy	1090.04194359	Eh
Virial Ratio	2.00442794
Dispersion correction	-0.023014669	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.12279	-18.40869	-1.28590
y	-14.09251	12.96574	-1.12677
z	5.77955	-4.58142	1.19813
μ [Debye]			5.30663

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.8685812	Eh
Final Single Point Energy	-1094.89159587
CPCM Dielectric	-0.03771998	Eh
Nuclear Repulsion	2081.42294712	Eh
Dispersion correction	-0.023014669	Eh

Report data

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