Pyrimidifen_CONF185_octanol

Title:	Pyrimidifen_CONF185_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345775
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_CONF185_octanol
Cl	3.093567	-2.993816	0.846323
O	2.750411	1.736800	0.556766
O	-4.701882	1.519930	-1.458578
N	3.160117	-0.620930	-0.993019
N	0.913563	-0.696657	-1.514953
N	-0.542359	-2.292951	-0.557453
C	-1.317824	2.354388	-0.023761
C	-0.851167	1.524851	1.006904
C	0.524886	1.319382	1.183246
C	-2.782696	2.554366	-0.311341
C	1.429248	1.959142	0.329788
C	-0.386822	2.978555	-0.846922
C	-3.350319	1.369341	-1.094599
C	0.974097	2.797415	-0.678542
C	-1.799291	0.812575	1.930674
C	1.016705	0.407345	2.270300
C	3.662274	1.746617	-0.523302
C	3.369834	0.682612	-1.575677
C	-5.621110	1.312536	-0.406757
C	1.954559	-1.193946	-0.846754
C	1.752420	-2.320381	-0.019116
C	0.483031	-2.843090	0.108858
C	0.161994	-3.993409	1.012943
C	-7.020495	1.302558	-0.976518
C	-0.063439	-3.536049	2.452837
C	-0.260976	-1.264280	-1.332837
H	-2.911798	3.460690	-0.907994
H	-3.347103	2.711363	0.610969
H	-0.733790	3.627193	-1.642968
H	-3.207333	0.439117	-0.526651
H	-2.789209	1.263079	-2.027162
H	1.663013	3.309700	-1.337850
H	-1.533745	0.972701	2.977278
H	-2.830998	1.134802	1.809983
H	-1.779447	-0.267693	1.764908
H	2.061531	0.135018	2.145684
H	0.920768	0.871645	3.255798
H	0.441869	-0.518616	2.306418
H	3.725230	2.726387	-1.008577
H	4.634920	1.558997	-0.065541
H	4.224255	0.649238	-2.255499
H	2.499326	0.939114	-2.174076
H	3.921507	-0.992859	-0.446229
H	-5.539886	2.097280	0.356180
H	-5.413193	0.358779	0.098189
H	0.955063	-4.741912	0.982848
H	-0.744322	-4.469370	0.637614
H	-7.151675	0.497990	-1.701541
H	-7.745262	1.151928	-0.175915
H	-7.259345	2.247960	-1.466087
H	0.833805	-3.090214	2.882357
H	-0.867729	-2.801791	2.511682
H	-0.343394	-4.383651	3.078957
H	-1.089306	-0.831418	-1.883986

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	1.732390
O2	C17	1.413555
O2	C11	1.358833
O3	C13	1.407793
O3	C19	1.412204
N4	C20	1.342800
N4	H43	1.008477
N4	C18	1.443154
N5	C26	1.317158
N5	C20	1.333214
N6	C26	1.318545
N6	C22	1.340913
C7	C12	1.390663
C7	C10	1.506168
C7	C8	1.402915
C8	C15	1.503206
C8	C9	1.402439
C9	C16	1.501794
C9	C11	1.398411
C10	H28	1.092639
C10	C13	1.529697
C10	H27	1.092742
C11	C14	1.388018
C12	H29	1.083885
C12	C14	1.383208
C13	H31	1.093531
C13	H30	1.099239
C14	H32	1.082464
C15	H33	1.091575
C15	H34	1.087573
C15	H35	1.093092
C16	H37	1.093611
C16	H36	1.086900
C16	H38	1.090479
C17	H40	1.091232
C17	C18	1.524835
C17	H39	1.095173
C18	H41	1.092386
C18	H42	1.087041
C19	H44	1.097494
C19	C24	1.510962
C19	H45	1.099023
C20	C21	1.412339
C21	C22	1.378750
C22	C23	1.497888
C23	C25	1.527512
C23	H46	1.090927
C23	H47	1.090330
C24	H50	1.091106
C24	H48	1.090961
C24	H49	1.090386
C25	H51	1.090093
C25	H52	1.090633
C25	H53	1.090335
C26	H54	1.085019

Solvation input


CPCM Dielectric	-0.02930968Eh
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	-1554.03662390	Eh
Nuclear Repulsion	2670.06985798	Eh
Electronic Energy	-4224.10648188	Eh
One Electron Energy	-7432.62928931	Eh
Two Electron Energy	3208.52280743	Eh
Potential Energy	-3102.42911789	Eh
Kinetic Energy	1548.39249399	Eh
Virial Ratio	2.00364515
Dispersion correction	-0.033577629	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.79520	33.25223	1.45704
y	11.65388	-11.60829	0.04559
z	6.12195	-5.53229	0.58967
μ [Debye]			3.99696

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.0366239	Eh
Final Single Point Energy	-1554.07020153
CPCM Dielectric	-0.02930968	Eh
Nuclear Repulsion	2670.06985798	Eh
Dispersion correction	-0.033577629	Eh

Report data

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