Resmethrin_RR_CONF349_water

Title:	Resmethrin_RR_CONF349_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445143
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF349_water
O	1.799337	-2.278484	-0.214450
O	1.497695	-0.863473	1.493462
O	-2.443388	-3.014630	-1.213334
C	3.954825	0.638753	0.265695
C	2.692437	1.266756	-0.224386
C	2.886502	-0.243230	-0.354534
C	5.224625	0.767633	-0.542413
C	4.217544	0.610159	1.751792
C	2.604883	2.103103	-1.436348
C	2.003316	-1.126221	0.423512
C	1.578097	2.892496	-1.771589
C	1.623332	3.719413	-3.020901
C	0.314636	3.037082	-0.979500
C	0.861349	-3.220683	0.338730
C	-0.526113	-2.909649	-0.095705
C	-1.385993	-1.849752	0.347921
C	-1.224723	-3.577121	-1.042079
C	-2.531293	-1.957432	-0.364215
C	-3.794734	-1.170891	-0.382854
C	-3.665835	0.069316	0.458219
C	-4.120742	0.089989	1.772285
C	-3.044953	1.204896	-0.056283
C	-3.960736	1.223934	2.559163
C	-2.884712	2.339479	0.726023
C	-3.341915	2.351251	2.037955
H	2.004422	1.534234	0.570310
H	3.121025	-0.606381	-1.348454
H	5.699848	1.733348	-0.360122
H	5.062635	0.671686	-1.615272
H	5.934063	-0.008840	-0.251116
H	4.835580	1.467671	2.024366
H	4.765251	-0.290393	2.035668
H	3.312684	0.659996	2.352067
H	3.452954	2.070579	-2.113542
H	1.525265	4.783166	-2.788740
H	2.551460	3.580159	-3.574632
H	0.791507	3.471781	-3.685144
H	-0.550836	2.818301	-1.610119
H	0.258365	2.385371	-0.110104
H	0.188316	4.066441	-0.634903
H	0.950262	-3.254991	1.424542
H	1.171739	-4.187878	-0.052619
H	-1.174767	-1.108537	1.100698
H	-0.993911	-4.437380	-1.651244
H	-4.622697	-1.787361	-0.020441
H	-4.038758	-0.901103	-1.414396
H	-4.605009	-0.787478	2.184383
H	-2.683015	1.200638	-1.078093
H	-4.321987	1.225711	3.579448
H	-2.403863	3.216199	0.310925
H	-3.218442	3.235810	2.649148

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	1.439989
O1	C10	1.332784
O2	C10	1.212222
O3	C17	1.353096
O3	C18	1.358822
C4	C6	1.517858
C4	C8	1.509412
C4	C5	1.492713
C4	C7	1.510642
C5	C9	1.475125
C5	H26	1.084643
C5	C6	1.527959
C6	H27	1.083862
C6	C10	1.471410
C7	H28	1.091637
C7	H29	1.089253
C7	H30	1.091360
C8	H33	1.087008
C8	H32	1.091587
C8	H31	1.091601
C9	H34	1.085760
C9	C11	1.337841
C11	C12	1.498872
C11	C13	1.498214
C12	H37	1.092920
C12	H36	1.089693
C12	H35	1.093200
C13	H40	1.092833
C13	H39	1.088000
C13	H38	1.092972
C14	H41	1.089986
C14	H42	1.088560
C14	C15	1.486784
C15	C16	1.435123
C15	C17	1.352479
C16	H43	1.077353
C16	C18	1.352939
C17	H44	1.079074
C18	C19	1.488381
C19	H46	1.093806
C19	C20	1.504039
C19	H45	1.094030
C20	C21	1.390733
C20	C22	1.392749
C21	C23	1.389464
C21	H47	1.083646
C22	H48	1.084026
C22	C24	1.387429
C23	C25	1.387603
C23	H49	1.082352
C24	H50	1.082663
C24	C25	1.389366
C25	H51	1.082242

Solvation input


CPCM Dielectric	-0.02953763Eh
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	-1079.74063586	Eh
Nuclear Repulsion	2156.44766891	Eh
Electronic Energy	-3236.18830476	Eh
One Electron Energy	-5752.49710677	Eh
Two Electron Energy	2516.30880201	Eh
Potential Energy	-2154.59254814	Eh
Kinetic Energy	1074.85191228	Eh
Virial Ratio	2.00454828
Dispersion correction	-0.024326878	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.93430	-15.72353	0.21078
y	19.55026	-19.48916	0.06110
z	-3.95944	3.12410	-0.83534
μ [Debye]			2.19532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74063586	Eh
Final Single Point Energy	-1079.76496273
CPCM Dielectric	-0.02953763	Eh
Nuclear Repulsion	2156.44766891	Eh
Dispersion correction	-0.024326878	Eh

Report data

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