cyprodinil_CONF1_octanol

Title:	cyprodinil_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396248
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H15N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
cyprodinil_CONF1_octanol
N	-0.784071	-0.350078	-0.000747
N	-1.418785	1.933887	0.000042
N	0.775756	1.375557	-0.000540
C	-2.377046	-2.147801	-0.000828
C	-1.473754	-3.099917	-0.742524
C	-1.474577	-3.100085	0.741700
C	-2.068852	-0.707205	-0.000582
C	-3.076992	0.241917	0.000087
C	-2.693941	1.581849	0.000535
C	-0.516931	0.944083	-0.000566
C	-3.720679	2.666709	0.000587
C	1.983785	0.689392	-0.000125
C	3.144061	1.475637	-0.000265
C	2.124093	-0.700768	0.000397
C	4.398536	0.895370	0.000254
C	3.392053	-1.268041	0.000804
C	4.536685	-0.487127	0.000812
H	-3.434675	-2.381487	-0.001375
H	-0.621403	-2.672909	-1.255036
H	-1.949625	-3.922195	-1.260814
H	-1.951002	-3.922474	1.259300
H	-0.622805	-2.673142	1.255231
H	-4.120470	-0.041514	0.000293
H	-4.366287	2.585149	0.876401
H	-3.256548	3.650340	0.002018
H	-4.364571	2.586990	-0.876673
H	0.856769	2.382217	-0.000538
H	3.056602	2.556197	-0.000790
H	1.256545	-1.339173	0.000488
H	5.273591	1.532521	0.000072
H	3.474979	-2.347757	0.001369
H	5.517426	-0.943753	0.001238

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	C7	1.333492
N1	C10	1.321445
N2	C9	1.322858
N2	C10	1.339049
N3	C12	1.389301
N3	H27	1.009915
N3	C10	1.362795
C4	H18	1.083138
C4	C5	1.507506
C4	C7	1.473194
C4	C6	1.507529
C5	H20	1.082229
C5	C6	1.484224
C5	H19	1.082362
C6	H22	1.082363
C6	H21	1.082227
C7	C8	1.384622
C8	H23	1.081286
C8	C9	1.393609
C9	C11	1.493691
C11	H25	1.087635
C11	H24	1.091106
C11	H26	1.091117
C12	C13	1.401578
C12	C14	1.397223
C13	C15	1.382179
C13	H28	1.084094
C14	C16	1.389072
C14	H29	1.077126
C15	H30	1.082443
C15	C17	1.389382
C16	C17	1.385644
C16	H31	1.082896
C17	H32	1.081832

Solvation input


CPCM Dielectric	-0.01709179Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-706.84964565	Eh
Nuclear Repulsion	1121.55921766	Eh
Electronic Energy	-1828.40886331	Eh
One Electron Energy	-3182.34318295	Eh
Two Electron Energy	1353.93431964	Eh
Potential Energy	-1410.51529047	Eh
Kinetic Energy	703.66564482	Eh
Virial Ratio	2.00452488
Dispersion correction	-0.011816485	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.98835	3.94522	-1.04313
y	-4.64338	4.57582	-0.06756
z	0.00191	-0.00179	0.00012
μ [Debye]			2.65698

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-706.84964565	Eh
Final Single Point Energy	-706.86146214
CPCM Dielectric	-0.01709179	Eh
Nuclear Repulsion	1121.55921766	Eh
Dispersion correction	-0.011816485	Eh

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