triadimefon_CONF1_gas

Title:	triadimefon_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466990
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C14H17ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
triadimefon_CONF1_gas
Cl	5.498920	0.043952	0.121242
O	-0.292495	-0.398243	-0.654972
O	-3.384628	-0.084041	-0.662724
N	-1.448073	1.487123	0.075230
N	-1.631808	2.292522	1.130328
N	-2.077207	3.332402	-0.729623
C	-2.664886	-2.148399	0.345074
C	-2.541509	-0.692649	-0.063901
C	-1.209843	0.051885	0.256083
C	-4.111415	-2.405326	0.780405
C	-2.349119	-2.992480	-0.903870
C	-1.708992	-2.520813	1.479845
C	1.059798	-0.248202	-0.401958
C	-1.734479	2.090165	-1.056026
C	1.900233	-0.943811	-1.257720
C	1.576552	0.537512	0.614590
C	-2.010460	3.420536	0.629597
C	3.269788	-0.853087	-1.097875
C	2.953903	0.620434	0.774334
C	3.796687	-0.069786	-0.078910
H	-0.912606	-0.067709	1.302406
H	-4.230136	-3.460405	1.026733
H	-4.377328	-1.830321	1.668392
H	-4.824128	-2.164859	-0.006043
H	-2.463035	-4.047568	-0.654143
H	-1.329157	-2.845766	-1.257011
H	-3.035338	-2.768450	-1.720140
H	-1.887306	-1.933073	2.382894
H	-0.657109	-2.430002	1.203409
H	-1.866878	-3.563837	1.751910
H	-1.682100	1.674241	-2.048618
H	1.483786	-1.558257	-2.045120
H	0.953532	1.097243	1.300322
H	-2.237174	4.309622	1.194579
H	3.927479	-1.396839	-1.761436
H	3.364321	1.228136	1.568411
H	-2.346195	4.062529	-1.375084

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C20	1.717729
O2	C13	1.383916
O2	C9	1.369001
O3	C8	1.199934
N4	C9	1.466073
N4	N5	1.340022
N4	C14	1.313556
N5	C17	1.290939
N6	C14	1.329344
N6	H37	1.010970
N6	C17	1.363709
C7	C10	1.532309
C7	C12	1.529749
C7	C11	1.540144
C7	C8	1.517132
C8	C9	1.558863
C9	H21	1.094278
C10	H22	1.089938
C10	H24	1.088248
C10	H23	1.090808
C11	H25	1.090207
C11	H27	1.089671
C11	H26	1.089292
C12	H28	1.092123
C12	H30	1.089425
C12	H29	1.091385
C13	C15	1.386554
C13	C16	1.384829
C14	H31	1.077486
C15	C18	1.381833
C15	H32	1.082114
C16	C19	1.389061
C16	H33	1.082442
C17	H34	1.077533
C18	C20	1.389055
C18	H35	1.080989
C19	H36	1.080881
C19	C20	1.383732

Total SCF energy

	Value	Units
Total Energy	-1318.46207047	Eh
Nuclear Repulsion	1701.48053329	Eh
Electronic Energy	-3019.94260376	Eh
One Electron Energy	-5161.71243038	Eh
Two Electron Energy	2141.76982662	Eh
Potential Energy	-2632.62825149	Eh
Kinetic Energy	1314.16618102	Eh
Virial Ratio	2.00326891

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-28.02967	25.25804	-2.77163
y	-14.93705	17.84233	2.90528
z	2.55969	-3.18687	-0.62718
μ [Debye]			10.32982

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1318.46207047	Eh
Dispersion correction	-0.01884152	Eh
Final Single Point Energy	-1318.48091199	Eh
Nuclear Repulsion	1701.48053329	Eh

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