Phenothrin_RS_CONF331_water

Title:	Phenothrin_RS_CONF331_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409947
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_RS_CONF331_water
O	-1.066749	0.882968	-1.389010
O	-1.717880	1.319837	0.701989
O	3.959198	0.501969	-0.175828
C	-1.857825	-1.788776	0.964742
C	-3.228867	-1.335192	0.615608
C	-2.043387	-0.865552	-0.232759
C	-1.486995	-3.208785	0.610634
C	-1.171319	-1.305270	2.217033
C	-4.022537	-0.407522	1.454935
C	-1.612226	0.537665	-0.215534
C	-5.019207	0.338581	0.972276
C	-5.831668	1.234627	1.852803
C	-5.361779	0.338846	-0.491462
C	-0.476087	2.183984	-1.476915
C	0.776013	2.277788	-0.650188
C	1.776942	1.325527	-0.821223
C	0.940554	3.295909	0.279528
C	2.924889	1.389091	-0.044964
C	2.107507	3.366216	1.028648
C	3.099221	2.410953	0.881024
C	3.723356	-0.781307	-0.608237
C	4.561220	-1.281329	-1.593805
C	2.732998	-1.576805	-0.043453
C	4.408548	-2.594336	-2.018391
C	2.584956	-2.883464	-0.485919
C	3.417166	-3.397312	-1.472711
H	-3.828127	-2.064220	0.074245
H	-1.943032	-1.345055	-1.199064
H	-0.408795	-3.308265	0.472086
H	-1.975006	-3.541320	-0.306018
H	-1.782255	-3.889632	1.411271
H	-0.088405	-1.291268	2.075391
H	-1.383596	-1.995203	3.035780
H	-1.476835	-0.314611	2.540998
H	-3.794703	-0.361745	2.515518
H	-6.891873	0.972231	1.808665
H	-5.759159	2.274425	1.523437
H	-5.513736	1.186677	2.894206
H	-6.234991	0.956315	-0.701285
H	-5.573847	-0.666609	-0.861778
H	-4.535671	0.726492	-1.093996
H	-1.191203	2.958218	-1.194613
H	-0.250754	2.309242	-2.535411
H	1.654667	0.541507	-1.558882
H	0.158154	4.030585	0.421291
H	2.238411	4.160089	1.752036
H	4.002882	2.454771	1.475379
H	5.330228	-0.649723	-2.020352
H	2.083415	-1.190580	0.733263
H	5.065007	-2.984490	-2.785204
H	1.814672	-3.505453	-0.048548
H	3.295293	-4.417884	-1.810061

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	C14	1.431521
O1	C10	1.339338
O2	C10	1.210291
O3	C18	1.368907
O3	C21	1.374553
C4	C5	1.485728
C4	C8	1.507747
C4	C7	1.509746
C4	C6	1.523412
C5	C9	1.481538
C5	C6	1.531552
C5	H27	1.087965
C6	H28	1.083393
C6	C10	1.468065
C7	H30	1.090406
C7	H31	1.091673
C7	H29	1.091608
C8	H34	1.086139
C8	H33	1.091520
C8	H32	1.092228
C9	H35	1.085744
C9	C11	1.335283
C11	C12	1.496101
C11	C13	1.503291
C12	H37	1.093124
C12	H36	1.093085
C12	H38	1.089908
C13	H41	1.093513
C13	H39	1.089859
C13	H40	1.092267
C14	C15	1.503340
C14	H43	1.089439
C14	H42	1.091111
C15	C17	1.388530
C15	C16	1.392089
C16	C18	1.387228
C16	H44	1.083411
C17	H45	1.082587
C17	C19	1.388490
C18	C20	1.389981
C19	H46	1.081971
C19	C20	1.384853
C20	H47	1.082488
C21	C22	1.386861
C21	C23	1.390182
C22	H48	1.082701
C22	C24	1.388369
C23	C25	1.387462
C23	H49	1.083705
C24	H50	1.082202
C24	C26	1.387579
C25	H51	1.082359
C25	C26	1.389378
C26	H52	1.081770

Solvation input


CPCM Dielectric	-0.03291414Eh
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	-1117.85163024	Eh
Nuclear Repulsion	2309.56230732	Eh
Electronic Energy	-3427.41393755	Eh
One Electron Energy	-6109.23917183	Eh
Two Electron Energy	2681.82523427	Eh
Potential Energy	-2230.65074228	Eh
Kinetic Energy	1112.79911204	Eh
Virial Ratio	2.00454037
Dispersion correction	-0.026770220	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.50516	25.00546	-0.49970
y	-8.46636	7.54408	-0.92228
z	6.08942	-7.00886	-0.91944
μ [Debye]			3.54548

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85163024	Eh
Final Single Point Energy	-1117.87840046
CPCM Dielectric	-0.03291414	Eh
Nuclear Repulsion	2309.56230732	Eh
Dispersion correction	-0.026770220	Eh

Report data

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