Phenothrin_RR_CONF68_water

Title:	Phenothrin_RR_CONF68_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417189
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF68_water
O	0.616570	-2.227851	-1.309527
O	0.141162	-2.584734	0.843549
O	2.688571	2.003477	0.660547
C	-2.834067	-2.446641	-0.122735
C	-2.438260	-1.087186	0.360958
C	-1.563017	-1.811041	-0.657030
C	-3.951820	-2.593379	-1.129019
C	-2.780877	-3.599556	0.849703
C	-3.146675	0.142304	-0.039757
C	-0.216890	-2.252177	-0.263376
C	-3.332121	1.237132	0.707169
C	-4.123442	2.396074	0.177873
C	-2.820846	1.419985	2.103677
C	1.976966	-2.579812	-1.085957
C	2.759982	-1.534634	-0.336717
C	2.300793	-0.228795	-0.205187
C	3.997451	-1.890253	0.188571
C	3.085035	0.711337	0.452299
C	4.771480	-0.940112	0.837965
C	4.325259	0.364381	0.973273
C	1.624853	2.526312	-0.038619
C	0.541117	2.995308	0.686323
C	1.662967	2.639638	-1.422280
C	-0.515390	3.596764	0.015534
C	0.593148	3.227039	-2.081401
C	-0.498077	3.706887	-1.367472
H	-2.022793	-1.086775	1.362885
H	-1.633011	-1.449551	-1.676723
H	-3.880650	-3.560360	-1.630642
H	-3.934826	-1.825305	-1.900855
H	-4.923346	-2.548707	-0.632397
H	-3.770205	-3.741613	1.289791
H	-2.082999	-3.445364	1.669471
H	-2.512340	-4.529086	0.343237
H	-3.567183	0.144894	-1.041149
H	-3.521323	3.307722	0.151504
H	-4.977232	2.612152	0.825753
H	-4.502225	2.213239	-0.827509
H	-2.139592	0.637387	2.430640
H	-3.650671	1.455685	2.814704
H	-2.297254	2.374403	2.197337
H	2.395551	-2.705181	-2.084979
H	2.050045	-3.545573	-0.581358
H	1.338688	0.056593	-0.609753
H	4.354294	-2.908213	0.092267
H	5.734187	-1.217025	1.247101
H	4.926144	1.105675	1.484341
H	0.528115	2.902143	1.764787
H	2.517122	2.276067	-1.979897
H	-1.356874	3.974803	0.581011
H	0.617814	3.315014	-3.159511
H	-1.327130	4.169274	-1.886407

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	C10	1.337789
O1	C14	1.422862
O2	C10	1.209991
O3	C18	1.367544
O3	C21	1.376112
C4	C5	1.496242
C4	C8	1.509198
C4	C6	1.518231
C4	C7	1.511129
C5	C9	1.474473
C5	H27	1.084652
C5	C6	1.525227
C6	H28	1.084135
C6	C10	1.470246
C7	H29	1.091670
C7	H31	1.092013
C7	H30	1.089017
C8	H32	1.092075
C8	H34	1.092083
C8	H33	1.087579
C9	C11	1.338259
C9	H35	1.086103
C11	C13	1.498356
C11	C12	1.499830
C12	H36	1.092861
C12	H38	1.089816
C12	H37	1.093341
C13	H41	1.092627
C13	H39	1.087875
C13	H40	1.093363
C14	H43	1.092087
C14	C15	1.505613
C14	H42	1.090402
C15	C16	1.390457
C15	C17	1.390583
C16	H44	1.082019
C16	C18	1.389666
C17	H45	1.082984
C17	C19	1.386940
C18	C20	1.389226
C19	H46	1.082071
C19	C20	1.385324
C20	H47	1.082483
C21	C23	1.388817
C21	C22	1.385634
C22	C24	1.388494
C22	H48	1.082559
C23	H49	1.082913
C23	C25	1.387081
C24	C26	1.387491
C24	H50	1.082023
C25	H51	1.081975
C25	C26	1.389504
C26	H52	1.081861

Solvation input


CPCM Dielectric	-0.03348832Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1117.85673690	Eh
Nuclear Repulsion	2330.35137586	Eh
Electronic Energy	-3448.20811277	Eh
One Electron Energy	-6150.74755471	Eh
Two Electron Energy	2702.53944194	Eh
Potential Energy	-2230.64419006	Eh
Kinetic Energy	1112.78745316	Eh
Virial Ratio	2.00455548
Dispersion correction	-0.026873478	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.29238	26.41764	-0.87473
y	-2.00856	2.16300	0.15444
z	1.16662	-2.41916	-1.25254
μ [Debye]			3.90302

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8567369	Eh
Final Single Point Energy	-1117.88361038
CPCM Dielectric	-0.03348832	Eh
Nuclear Repulsion	2330.35137586	Eh
Dispersion correction	-0.026873478	Eh

Report data

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