Pyrimidifen_CONF272_octanol

Title:	Pyrimidifen_CONF272_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345748
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H28ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Pyrimidifen_CONF272_octanol
Cl	-0.142590	-0.258276	-2.225037
O	3.225186	1.647973	1.070186
O	-4.422510	0.790384	0.192647
N	2.696543	-0.094609	-1.298159
N	2.787275	-2.229711	-0.456333
N	0.914805	-3.668114	-0.492064
C	-0.914555	1.394172	1.434431
C	-0.306730	2.523955	0.869934
C	1.088682	2.582287	0.722647
C	-2.408917	1.240149	1.541307
C	1.873356	1.514679	1.170806
C	-0.101186	0.350567	1.864986
C	-3.016227	0.842810	0.194560
C	1.275645	0.401685	1.749892
C	-1.118916	3.692351	0.385765
C	1.720751	3.784978	0.081714
C	4.022916	0.530197	0.717622
C	3.999693	0.249832	-0.776607
C	-4.973239	-0.328106	0.855540
C	2.091602	-1.265406	-1.057996
C	0.744113	-1.506661	-1.414718
C	0.179021	-2.722381	-1.099077
C	-1.256060	-3.073464	-1.343465
C	-6.458675	-0.374602	0.582804
C	-2.014842	-3.210630	-0.026113
C	2.165336	-3.370054	-0.219028
H	-2.884829	2.158567	1.894195
H	-2.629832	0.473400	2.287699
H	-0.555240	-0.526875	2.311048
H	-2.592412	-0.119679	-0.123631
H	-2.738257	1.577529	-0.565309
H	1.866791	-0.426257	2.118816
H	-0.727790	4.635813	0.770615
H	-1.101000	3.769625	-0.704233
H	-2.162491	3.634610	0.685429
H	1.636166	4.670036	0.717503
H	2.777378	3.640406	-0.126586
H	1.233851	4.032529	-0.863169
H	5.043515	0.790486	1.002918
H	3.753043	-0.363631	1.283507
H	4.711501	-0.550053	-0.985736
H	4.339618	1.129768	-1.322593
H	2.138049	0.660883	-1.660657
H	-4.797774	-0.278070	1.937576
H	-4.497370	-1.253174	0.500877
H	-1.286546	-4.024975	-1.879201
H	-1.744894	-2.337535	-1.978937
H	-6.666075	-0.479721	-0.483162
H	-6.902847	-1.228676	1.094919
H	-6.959981	0.525116	0.942865
H	-3.058981	-3.461983	-0.213219
H	-1.587447	-3.997730	0.594702
H	-1.990502	-2.281905	0.545412
H	2.757387	-4.144178	0.257604

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C21	1.732433
O2	C17	1.417779
O2	C11	1.362107
O3	C13	1.407261
O3	C19	1.412002
N4	C18	1.445288
N4	C20	1.339551
N4	H43	1.007020
N5	C26	1.320418
N5	C20	1.332608
N6	C26	1.314236
N6	C22	1.343225
C7	C8	1.401613
C7	C10	1.506075
C7	C12	1.391423
C8	C9	1.404376
C8	C15	1.503069
C9	C11	1.398695
C9	C16	1.502256
C10	H27	1.092938
C10	H28	1.092615
C10	C13	1.529847
C11	C14	1.389732
C12	C14	1.382578
C12	H29	1.083993
C13	H30	1.098749
C13	H31	1.092923
C14	H32	1.082149
C15	H35	1.087282
C15	H34	1.092881
C15	H33	1.091425
C16	H38	1.091401
C16	H36	1.093028
C16	H37	1.086623
C17	H39	1.091222
C17	C18	1.520482
C17	H40	1.091781
C18	H41	1.090973
C18	H42	1.089925
C19	H44	1.097312
C19	H45	1.099085
C19	C24	1.510982
C20	C21	1.414631
C21	C22	1.377292
C22	C23	1.497479
C23	H47	1.088290
C23	H46	1.092390
C23	C25	1.526428
C24	H49	1.090410
C24	H48	1.091031
C24	H50	1.091075
C25	H51	1.090144
C25	H53	1.090763
C25	H52	1.089773
C26	H54	1.084883

Solvation input


CPCM Dielectric	-0.02629819Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1554.03699513	Eh
Nuclear Repulsion	2691.33005170	Eh
Electronic Energy	-4245.36704684	Eh
One Electron Energy	-7474.39902186	Eh
Two Electron Energy	3229.03197503	Eh
Potential Energy	-3102.43238813	Eh
Kinetic Energy	1548.39539300	Eh
Virial Ratio	2.00364352
Dispersion correction	-0.033018544	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.87267	23.31352	0.44085
y	6.76382	-6.34599	0.41782
z	11.00784	-11.25346	-0.24562
μ [Debye]			1.66533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03699513	Eh
Final Single Point Energy	-1554.07001368
CPCM Dielectric	-0.02629819	Eh
Nuclear Repulsion	2691.3300517	Eh
Dispersion correction	-0.033018544	Eh

Report data

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