fenpropidin_CONF11_water

Title:	fenpropidin_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437561
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H31N
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
fenpropidin_CONF11_water
N	1.952116	-1.055189	-0.266839
C	3.165847	-0.265920	-0.295671
C	3.075173	1.090995	0.404090
C	1.910135	-2.042293	-1.328156
C	1.718619	-1.665319	1.027553
C	0.561717	-2.743590	-1.375133
C	0.370060	-2.367696	1.083596
C	0.242005	-3.392280	-0.035294
C	2.106709	2.059136	-0.292977
C	4.466672	1.713523	0.456979
C	0.650611	1.701717	-0.194222
C	-3.530419	0.511981	0.195588
C	-2.079578	0.949069	0.027969
C	-0.107304	1.391412	-1.315251
C	0.006073	1.674377	1.041837
C	-1.442237	1.016428	-1.207839
C	-1.324626	1.305911	1.149534
C	-3.594209	-0.680181	1.158297
C	-4.164250	0.087307	-1.127912
C	-4.344854	1.675893	0.772420
H	3.425798	-0.080463	-1.343307
H	4.016403	-0.828382	0.130283
H	2.738074	0.948693	1.436481
H	2.709009	-2.799554	-1.218175
H	2.093583	-1.537287	-2.279981
H	1.756557	-0.896274	1.802009
H	2.515448	-2.392484	1.273503
H	-0.213484	-2.012683	-1.627023
H	0.569568	-3.487307	-2.175138
H	0.254664	-2.843207	2.060197
H	-0.429796	-1.624553	0.999432
H	-0.758418	-3.830512	-0.045890
H	0.943583	-4.213942	0.143357
H	2.392116	2.148018	-1.345926
H	2.253802	3.051578	0.145408
H	4.860040	1.888292	-0.547557
H	5.173829	1.067187	0.979386
H	4.452484	2.673440	0.975184
H	0.356551	1.414127	-2.294877
H	0.555417	1.935888	1.939612
H	-1.976170	0.765237	-2.114666
H	-1.778589	1.292001	2.133594
H	-3.201683	-0.434586	2.145811
H	-4.627579	-1.008228	1.290438
H	-3.023057	-1.528474	0.774774
H	-3.639456	-0.755705	-1.581568
H	-5.195993	-0.225080	-0.957816
H	-4.187542	0.900547	-1.855383
H	-4.329617	2.537582	0.102268
H	-5.387504	1.382056	0.912613
H	-3.962617	2.000563	1.741337

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C2	1.448075
N1	C4	1.450011
N1	C5	1.449907
C2	C3	1.529413
C2	H21	1.095221
C2	H22	1.105100
C3	H23	1.095316
C3	C10	1.525322
C3	C9	1.536594
C4	C6	1.520610
C4	H25	1.093003
C4	H24	1.106228
C5	H26	1.092086
C5	H27	1.106434
C5	C7	1.521541
C6	H29	1.092330
C6	H28	1.094811
C6	C8	1.522558
C7	H31	1.095041
C7	H30	1.092326
C7	C8	1.522526
C8	H32	1.092248
C8	H33	1.095106
C9	H34	1.094559
C9	H35	1.094878
C9	C11	1.502572
C10	H38	1.090953
C10	H37	1.091206
C10	H36	1.092875
C11	C14	1.388319
C11	C15	1.394281
C12	C20	1.533209
C12	C13	1.524494
C12	C19	1.527659
C12	C18	1.533665
C13	C16	1.392107
C13	C17	1.398284
C14	H39	1.084133
C14	C16	1.390754
C15	C17	1.384964
C15	H40	1.084512
C16	H41	1.081904
C17	H42	1.083813
C18	H45	1.092202
C18	H43	1.090678
C18	H44	1.092213
C19	H47	1.091335
C19	H46	1.091733
C19	H48	1.091383
C20	H51	1.091016
C20	H50	1.092297
C20	H49	1.091716

Solvation input


CPCM Dielectric	-0.01343414Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-797.52746809	Eh
Nuclear Repulsion	1685.17209768	Eh
Electronic Energy	-2482.69956577	Eh
One Electron Energy	-4426.42135022	Eh
Two Electron Energy	1943.72178444	Eh
Potential Energy	-1591.04027080	Eh
Kinetic Energy	793.51280271	Eh
Virial Ratio	2.00505936
Dispersion correction	-0.028099098	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.30812	1.61747	0.30936
y	-6.41086	6.10013	-0.31073
z	1.53851	-1.39172	0.14679
μ [Debye]			1.17530

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.52746809	Eh
Final Single Point Energy	-797.55556719
CPCM Dielectric	-0.01343414	Eh
Nuclear Repulsion	1685.17209768	Eh
Dispersion correction	-0.028099098	Eh

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