Pyrimidifen_CONF358_octanol

Title:	Pyrimidifen_CONF358_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345732
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_CONF358_octanol
Cl	0.296788	-1.703828	1.460819
O	3.203636	2.162223	-0.097309
O	-4.414509	0.856315	0.599708
N	2.836826	-0.742655	0.161563
N	2.191688	-1.258466	-1.980740
N	0.079655	-2.201647	-2.463383
C	-0.948056	2.144364	0.194066
C	-0.152100	2.109784	1.346270
C	1.248208	2.089854	1.241350
C	-2.453256	2.154441	0.247090
C	1.841678	2.109769	-0.022991
C	-0.322412	2.149338	-1.048841
C	-3.019483	0.755293	0.436708
C	1.054786	2.137896	-1.168497
C	-0.756139	2.071577	2.721091
C	2.085147	2.031409	2.485835
C	3.870058	1.238350	-0.942720
C	4.063416	-0.112103	-0.272244
C	-5.072849	-0.372957	0.816663
C	1.913620	-1.229657	-0.676584
C	0.663331	-1.714077	-0.231765
C	-0.238687	-2.187108	-1.159900
C	-1.583188	-2.731193	-0.789625
C	-5.282418	-1.183752	-0.447518
C	-1.512445	-4.213148	-0.427262
C	1.270217	-1.744850	-2.790115
H	-2.842864	2.571095	-0.684868
H	-2.814396	2.803509	1.048308
H	-0.927931	2.178934	-1.947279
H	-2.565225	0.274109	1.315757
H	-2.753583	0.140104	-0.433444
H	1.505925	2.171700	-2.152200
H	-1.840745	2.139315	2.713445
H	-0.498213	1.145543	3.240129
H	-0.388314	2.890047	3.343204
H	1.834264	1.157534	3.091673
H	3.149266	1.986782	2.272073
H	1.920081	2.904869	3.120795
H	3.357870	1.122973	-1.899383
H	4.852915	1.663952	-1.152352
H	4.688220	0.000609	0.613502
H	4.603356	-0.763089	-0.963328
H	2.594239	-0.648863	1.134339
H	-6.043150	-0.125038	1.254049
H	-4.533302	-0.971900	1.563178
H	-2.244554	-2.597096	-1.646477
H	-2.012803	-2.169105	0.040540
H	-5.854875	-2.083377	-0.215754
H	-5.843404	-0.616040	-1.191407
H	-4.343421	-1.503766	-0.900766
H	-1.108324	-4.802349	-1.251069
H	-0.885993	-4.384870	0.448445
H	-2.509090	-4.594393	-0.202802
H	1.525252	-1.762965	-3.844319

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	1.731849
O2	C17	1.418584
O2	C11	1.364992
O3	C13	1.408145
O3	C19	1.411237
N4	C20	1.338645
N4	C18	1.445790
N4	H43	1.006945
N5	C20	1.333782
N5	C26	1.319381
N6	C22	1.341872
N6	C26	1.316380
C7	C12	1.391500
C7	C10	1.506167
C7	C8	1.400827
C8	C9	1.404375
C8	C15	1.502150
C9	C16	1.500875
C9	C11	1.396840
C10	C13	1.521244
C10	H27	1.092676
C10	H28	1.092548
C11	C14	1.390027
C12	C14	1.382434
C12	H29	1.083845
C13	H31	1.098328
C13	H30	1.100280
C14	H32	1.082747
C15	H35	1.091885
C15	H34	1.092458
C15	H33	1.086746
C16	H38	1.092407
C16	H37	1.086294
C16	H36	1.092538
C17	H39	1.091262
C17	H40	1.091371
C17	C18	1.520082
C18	H41	1.089784
C18	H42	1.092207
C19	H44	1.092819
C19	H45	1.098694
C19	C24	1.516397
C20	C21	1.412710
C21	C22	1.377980
C22	C23	1.496935
C23	C25	1.527253
C23	H46	1.090680
C23	H47	1.090727
C24	H49	1.091042
C24	H50	1.090669
C24	H48	1.091213
C25	H53	1.090427
C25	H52	1.090318
C25	H51	1.090472
C26	H54	1.084766

Solvation input


CPCM Dielectric	-0.02700670Eh
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	-1554.03707414	Eh
Nuclear Repulsion	2725.79969763	Eh
Electronic Energy	-4279.83677176	Eh
One Electron Energy	-7543.42872630	Eh
Two Electron Energy	3263.59195454	Eh
Potential Energy	-3102.43700205	Eh
Kinetic Energy	1548.39992791	Eh
Virial Ratio	2.00364063
Dispersion correction	-0.034195700	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.30075	20.07216	0.77141
y	0.99955	-1.73416	-0.73461
z	4.27334	-3.18671	1.08662
μ [Debye]			3.86777

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03707414	Eh
Final Single Point Energy	-1554.07126984
CPCM Dielectric	-0.0270067	Eh
Nuclear Repulsion	2725.79969763	Eh
Dispersion correction	-0.034195700	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License