Resmethrin_RS_CONF119_gas

Title:	Resmethrin_RS_CONF119_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415868
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_RS_CONF119_gas
O	2.049759	2.206229	-0.321034
O	1.664848	0.663833	1.253602
O	-2.076774	3.676059	-0.840389
C	3.636560	-1.099306	-0.391305
C	2.282269	-1.385470	-0.958783
C	2.743297	0.055186	-0.800716
C	3.916030	-1.390522	1.061438
C	4.831790	-1.332325	-1.286066
C	1.175699	-1.970315	-0.155888
C	2.101458	0.963950	0.172612
C	1.094583	-3.263099	0.161879
C	-0.058435	-3.799261	0.955185
C	2.125174	-4.278854	-0.229119
C	1.319863	3.187117	0.422253
C	-0.126862	3.147963	0.077951
C	-1.090536	2.144979	0.419264
C	-0.792617	4.043751	-0.687299
C	-2.250807	2.514863	-0.170857
C	-3.610065	1.908050	-0.209416
C	-3.586820	0.428944	0.074841
C	-4.295761	-0.107662	1.140864
C	-2.859450	-0.431800	-0.744757
C	-4.289803	-1.475581	1.382650
C	-2.847992	-1.795166	-0.505904
C	-3.566443	-2.322483	0.559875
H	2.282935	-1.698105	-2.000869
H	3.024143	0.549177	-1.723334
H	3.045645	-1.270168	1.698021
H	4.263954	-2.420606	1.162735
H	4.706080	-0.738498	1.438294
H	5.168302	-2.369011	-1.216445
H	4.606099	-1.128630	-2.333804
H	5.668216	-0.693956	-0.996517
H	0.377174	-1.311572	0.165621
H	0.290444	-4.284119	1.870458
H	-0.607391	-4.559629	0.392299
H	-0.760226	-3.016112	1.237149
H	1.677332	-5.072354	-0.833137
H	2.544884	-4.764913	0.655200
H	2.949592	-3.853087	-0.798152
H	1.752321	4.144728	0.132599
H	1.478301	3.052423	1.492943
H	-0.929842	1.264992	1.019116
H	-0.485441	4.954379	-1.176605
H	-4.050315	2.085684	-1.195871
H	-4.269084	2.411295	0.505295
H	-4.859664	0.548595	1.793003
H	-2.289790	-0.027493	-1.572893
H	-4.848904	-1.876031	2.218139
H	-2.270003	-2.447761	-1.147264
H	-3.556971	-3.388299	0.747104

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	1.337765
O1	C14	1.430862
O2	C10	1.203843
O3	C17	1.344505
O3	C18	1.351642
C4	C6	1.516044
C4	C8	1.511115
C4	C5	1.496003
C4	C7	1.507771
C5	H26	1.087973
C5	C9	1.487004
C5	C6	1.520862
C6	H27	1.083571
C6	C10	1.478234
C7	H28	1.085031
C7	H29	1.091964
C7	H30	1.091483
C8	H31	1.092156
C8	H33	1.091312
C8	H32	1.090955
C9	H34	1.083952
C9	C11	1.333734
C11	C13	1.498918
C11	C12	1.498751
C12	H37	1.088732
C12	H35	1.092945
C12	H36	1.093779
C13	H39	1.092900
C13	H40	1.088458
C13	H38	1.093180
C14	H41	1.089926
C14	H42	1.090698
C14	C15	1.487646
C15	C16	1.432180
C15	C17	1.353246
C16	H43	1.077043
C16	C18	1.353250
C17	H44	1.078434
C18	C19	1.489057
C19	C20	1.506352
C19	H45	1.094745
C19	H46	1.094702
C20	C22	1.393445
C20	C21	1.388146
C21	C23	1.389136
C21	H47	1.083487
C22	H48	1.083414
C22	C24	1.384178
C23	H49	1.082126
C23	C25	1.384721
C24	H50	1.082263
C24	C25	1.389288
C25	H51	1.082178

Total SCF energy

	Value	Units
Total Energy	-1079.72827519	Eh
Nuclear Repulsion	2192.55623413	Eh
Electronic Energy	-3272.28450932	Eh
One Electron Energy	-5823.63882116	Eh
Two Electron Energy	2551.35431185	Eh
Potential Energy	-2154.63504434	Eh
Kinetic Energy	1074.90676915	Eh
Virial Ratio	2.00448551
Dispersion correction	-0.026936455	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.63140	-14.48003	0.15137
y	-24.46042	24.30899	-0.15143
z	0.97124	-1.37338	-0.40214
μ [Debye]			1.15801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72827519	Eh
Final Single Point Energy	-1079.75521165
Nuclear Repulsion	2192.55623413	Eh
Dispersion correction	-0.026936455	Eh

Report data

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