Resmethrin_RR_CONF39_gas

Title:	Resmethrin_RR_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445533
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_CONF39_gas
O	1.827398	-2.229963	0.322852
O	1.389212	-1.505290	-1.749380
O	-2.461686	-2.510736	-0.354542
C	1.281119	1.183652	-0.068919
C	2.426787	1.181134	-1.042358
C	2.246566	0.010589	-0.109852
C	1.343048	2.057265	1.161009
C	-0.121274	1.040787	-0.610897
C	3.601966	2.060070	-0.893578
C	1.787690	-1.293433	-0.634743
C	4.189550	2.782423	-1.850531
C	5.399779	3.616721	-1.550016
C	3.735003	2.843132	-3.277249
C	1.055214	-3.410799	0.086149
C	-0.390794	-3.080555	0.192954
C	-1.084288	-2.648735	1.368341
C	-1.283311	-2.965381	-0.816359
C	-2.332676	-2.308497	0.974410
C	-3.476151	-1.671154	1.680266
C	-3.481403	-0.175593	1.461968
C	-2.887852	0.674350	2.388524
C	-4.026655	0.372449	0.305998
C	-2.839415	2.042784	2.168231
C	-3.979444	1.740081	0.082066
C	-3.385462	2.580081	1.012549
H	2.129251	0.963825	-2.062096
H	2.916897	-0.056732	0.740711
H	0.647631	1.689800	1.917694
H	1.055677	3.081319	0.916080
H	2.333744	2.092570	1.612507
H	-0.165102	0.451025	-1.523265
H	-0.529915	2.027916	-0.833745
H	-0.783135	0.576358	0.123293
H	4.035909	2.109749	0.101128
H	5.692657	3.555137	-0.502486
H	6.253960	3.301306	-2.154873
H	5.222966	4.668863	-1.787594
H	2.849055	2.246403	-3.480432
H	3.509835	3.873797	-3.563060
H	4.525949	2.501424	-3.949930
H	1.366191	-4.107881	0.863704
H	1.293440	-3.852811	-0.882666
H	-0.688438	-2.578487	2.368892
H	-1.209123	-3.146720	-1.875824
H	-3.392560	-1.893024	2.745342
H	-4.419928	-2.107617	1.343333
H	-2.456025	0.261796	3.292929
H	-4.488212	-0.275713	-0.429000
H	-2.376328	2.689969	2.901700
H	-4.408431	2.150789	-0.822593
H	-3.350075	3.647389	0.838532

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	1.430619
O1	C10	1.340020
O2	C10	1.202532
O3	C17	1.344821
O3	C18	1.350429
C4	C7	1.509887
C4	C5	1.503378
C4	C6	1.519816
C4	C8	1.510251
C5	C9	1.475029
C5	H26	1.084258
C5	C6	1.507389
C6	C10	1.478699
C6	H27	1.085050
C7	H28	1.091425
C7	H29	1.091448
C7	H30	1.089300
C8	H32	1.091363
C8	H31	1.087270
C8	H33	1.092149
C9	H34	1.086377
C9	C11	1.335218
C11	C13	1.498607
C11	C12	1.500339
C12	H37	1.093027
C12	H35	1.089444
C12	H36	1.093144
C13	H39	1.093005
C13	H38	1.087324
C13	H40	1.093096
C14	H41	1.089597
C14	H42	1.091205
C14	C15	1.487080
C15	C17	1.352244
C15	C16	1.431411
C16	H43	1.078302
C16	C18	1.352559
C17	H44	1.077429
C18	C19	1.487271
C19	H46	1.093041
C19	H45	1.091146
C19	C20	1.511418
C20	C22	1.390653
C20	C21	1.390400
C21	H47	1.083801
C21	C23	1.386898
C22	C24	1.386648
C22	H48	1.083222
C23	H49	1.082254
C23	C25	1.386527
C24	H50	1.082182
C24	C25	1.387160
C25	H51	1.081980

Total SCF energy

	Value	Units
Total Energy	-1079.73075981	Eh
Nuclear Repulsion	2191.58613557	Eh
Electronic Energy	-3271.31689538	Eh
One Electron Energy	-5821.66634586	Eh
Two Electron Energy	2550.34945048	Eh
Potential Energy	-2154.64382935	Eh
Kinetic Energy	1074.91306955	Eh
Virial Ratio	2.00448193
Dispersion correction	-0.026929729	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.53674	-14.68131	-0.14457
y	22.02930	-21.74683	0.28247
z	-3.27721	3.93140	0.65420
μ [Debye]			1.84812

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73075981	Eh
Final Single Point Energy	-1079.75768954
Nuclear Repulsion	2191.58613557	Eh
Dispersion correction	-0.026929729	Eh

Report data

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