Resmethrin_RR_CONF14_water

Title:	Resmethrin_RR_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409221
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_CONF14_water
O	1.709635	-2.083976	-1.096456
O	1.871180	-1.796853	1.114643
O	-2.145105	-2.916707	0.969123
C	3.550272	0.733154	0.453564
C	2.120257	1.155776	0.455616
C	2.543667	-0.045161	-0.377068
C	4.539271	1.542268	-0.351689
C	4.159135	0.155174	1.707552
C	1.679872	2.420039	-0.189450
C	2.028117	-1.375059	-0.009782
C	0.723073	2.563093	-1.110988
C	0.386629	3.911632	-1.670724
C	-0.085222	1.432527	-1.668077
C	0.972406	-3.305294	-0.912492
C	-0.384302	-3.014436	-0.379420
C	-1.323863	-2.072039	-0.906949
C	-0.938624	-3.493408	0.756468
C	-2.365547	-2.038145	-0.044231
C	-3.561385	-1.158234	0.042916
C	-3.188178	0.280303	0.330666
C	-2.188640	0.596248	1.250694
C	-3.837157	1.318960	-0.328283
C	-1.846869	1.917034	1.500394
C	-3.498776	2.643795	-0.078149
C	-2.500813	2.947987	0.836074
H	1.580038	0.891846	1.363606
H	2.603538	0.130191	-1.445045
H	4.111729	1.928324	-1.277155
H	5.406709	0.934031	-0.614394
H	4.898831	2.394010	0.229547
H	3.431306	-0.302907	2.372136
H	4.650965	0.953866	2.266984
H	4.919533	-0.590626	1.467798
H	2.192693	3.315877	0.152622
H	0.501759	3.922605	-2.757744
H	-0.657394	4.167170	-1.469395
H	1.014272	4.700619	-1.257003
H	-1.149003	1.683029	-1.654536
H	0.173831	1.249470	-2.715041
H	0.044057	0.501984	-1.122150
H	1.514286	-3.997564	-0.265880
H	0.929589	-3.741138	-1.909727
H	-1.220426	-1.470763	-1.797091
H	-0.608246	-4.213918	1.488218
H	-4.232010	-1.532300	0.820977
H	-4.124275	-1.203142	-0.891206
H	-1.660415	-0.191667	1.774914
H	-4.609929	1.091093	-1.052967
H	-1.062625	2.140950	2.212309
H	-4.012041	3.437064	-0.606296
H	-2.229676	3.978295	1.026425

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	1.335984
O1	C14	1.438390
O2	C10	1.211144
O3	C17	1.354032
O3	C18	1.359173
C4	C8	1.509060
C4	C6	1.519532
C4	C7	1.510370
C4	C5	1.491159
C5	H26	1.089009
C5	C9	1.486072
C5	C6	1.521476
C6	C10	1.472861
C6	H27	1.083932
C7	H30	1.092055
C7	H28	1.090100
C7	H29	1.091520
C8	H33	1.091744
C8	H31	1.086851
C8	H32	1.092140
C9	H34	1.087439
C9	C11	1.336099
C11	C12	1.498351
C11	C13	1.497287
C12	H37	1.089771
C12	H35	1.093155
C12	H36	1.093534
C13	H39	1.093962
C13	H40	1.086582
C13	H38	1.092961
C14	H42	1.089161
C14	H41	1.091320
C14	C15	1.486412
C15	C16	1.431494
C15	C17	1.351639
C16	H43	1.079159
C16	C18	1.352973
C17	H44	1.078769
C18	C19	1.487235
C19	C20	1.513761
C19	H46	1.091534
C19	H45	1.093180
C20	C21	1.394758
C20	C22	1.390754
C21	C23	1.386951
C21	H47	1.083807
C22	C24	1.390056
C22	H48	1.083636
C23	H49	1.082589
C23	C25	1.389902
C24	C25	1.387179
C24	H50	1.082431
C25	H51	1.082258

Solvation input


CPCM Dielectric	-0.02895480Eh
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	-1079.73611059	Eh
Nuclear Repulsion	2265.48650893	Eh
Electronic Energy	-3345.22261952	Eh
One Electron Energy	-5970.67472584	Eh
Two Electron Energy	2625.45210632	Eh
Potential Energy	-2154.58025856	Eh
Kinetic Energy	1074.84414797	Eh
Virial Ratio	2.00455132
Dispersion correction	-0.030462199	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.71594	-11.88647	-0.17053
y	19.04100	-18.46098	0.58001
z	-5.42284	4.10572	-1.31711
μ [Debye]			3.68367

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73611059	Eh
Final Single Point Energy	-1079.76657279
CPCM Dielectric	-0.0289548	Eh
Nuclear Repulsion	2265.48650893	Eh
Dispersion correction	-0.030462199	Eh

Report data

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