cinmethylin_CONF18_water

Title:	cinmethylin_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375156
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H26O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
cinmethylin_CONF18_water
O	2.244214	0.078043	-0.922755
O	-0.043912	-1.802698	-0.595726
C	1.749460	1.039207	0.016114
C	2.206504	-1.074422	-0.080114
C	0.729717	-1.111001	0.361756
C	0.416338	0.398599	0.441147
C	2.733724	0.890359	1.188661
C	3.031816	-0.619029	1.138042
C	1.618149	2.414774	-0.620471
C	2.737869	-2.297866	-0.780465
C	1.076531	3.419610	0.391880
C	2.917696	2.924569	-1.234616
C	-1.272141	-2.306151	-0.107104
C	-2.285230	-1.244028	0.234740
C	-2.890975	-0.467737	-0.764733
C	-2.601575	-1.011598	1.568475
C	-3.793232	0.521186	-0.384906
C	-2.576079	-0.672476	-2.217184
C	-3.502884	-0.020820	1.935576
C	-4.098202	0.751033	0.950972
H	0.633311	-1.607901	1.334541
H	-0.367979	0.665869	-0.269516
H	0.086257	0.713187	1.430785
H	2.294839	1.209880	2.133406
H	3.638323	1.479184	1.031319
H	4.091671	-0.811077	0.963655
H	2.751486	-1.148769	2.048916
H	0.879417	2.320818	-1.425332
H	2.661147	-3.165643	-0.125143
H	2.198019	-2.523894	-1.699206
H	3.791284	-2.168078	-1.030079
H	0.118871	3.108339	0.811154
H	1.771798	3.566148	1.221076
H	0.923558	4.391195	-0.079879
H	2.747250	3.884973	-1.723270
H	3.317483	2.245734	-1.987779
H	3.691293	3.080407	-0.480380
H	-1.096182	-2.930822	0.777625
H	-1.656944	-2.962772	-0.891027
H	-2.128216	-1.615266	2.334450
H	-4.265699	1.125444	-1.150399
H	-2.754886	-1.702960	-2.530239
H	-3.189344	-0.027279	-2.843846
H	-1.531984	-0.451553	-2.440360
H	-3.734121	0.145239	2.979699
H	-4.801872	1.529498	1.216489

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	C4	1.428160
O1	C3	1.431814
O2	C5	1.411991
O2	C13	1.414483
C3	C7	1.538115
C3	C9	1.521403
C3	C6	1.538911
C4	C5	1.541910
C4	C8	1.540268
C4	C10	1.506538
C5	H21	1.096592
C5	C6	1.543827
C6	H22	1.091617
C6	H23	1.089634
C7	H24	1.089613
C7	C8	1.539374
C7	H25	1.090766
C8	H27	1.090367
C8	H26	1.091140
C9	H28	1.096519
C9	C12	1.525086
C9	C11	1.525746
C10	H29	1.090124
C10	H31	1.090337
C10	H30	1.089317
C11	H33	1.091987
C11	H34	1.090841
C11	H32	1.090776
C12	H37	1.091609
C12	H35	1.090968
C12	H36	1.089909
C13	H38	1.097233
C13	C14	1.507087
C13	H39	1.092593
C14	C16	1.390305
C14	C15	1.403033
C15	C18	1.500230
C15	C17	1.391512
C16	H40	1.084067
C16	C19	1.388799
C17	H41	1.083666
C17	C20	1.389391
C18	H44	1.090298
C18	H42	1.091729
C18	H43	1.088613
C19	H45	1.082238
C19	C20	1.385498
C20	H46	1.082432

Solvation input


CPCM Dielectric	-0.02438554Eh
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	-852.11089562	Eh
Nuclear Repulsion	1690.83472162	Eh
Electronic Energy	-2542.94561723	Eh
One Electron Energy	-4516.49330816	Eh
Two Electron Energy	1973.54769093	Eh
Potential Energy	-1700.18304056	Eh
Kinetic Energy	848.07214494	Eh
Virial Ratio	2.00476227
Dispersion correction	-0.024696504	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.50732	-9.91546	-0.40814
y	7.87481	-7.83559	0.03922
z	-0.37234	1.74562	1.37328
μ [Debye]			3.64286

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.11089562	Eh
Final Single Point Energy	-852.13559212
CPCM Dielectric	-0.02438554	Eh
Nuclear Repulsion	1690.83472162	Eh
Dispersion correction	-0.024696504	Eh

Report data

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