triadimefon_CONF6_gas

Title:	triadimefon_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205824
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H16ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
triadimefon_CONF6_gas
Cl	5.329327	-0.686766	0.529128
O	-0.390359	-0.449032	-0.710296
O	-3.231287	0.007508	-1.285431
N	-1.314439	1.617718	-0.093607
N	-1.246752	2.440301	0.962954
N	-1.374089	3.611667	-0.943357
C	-3.205697	-1.568017	0.529134
C	-2.669801	-0.431157	-0.321011
C	-1.321293	0.195523	0.101339
C	-2.110994	-2.601531	0.819829
C	-3.696233	-0.946976	1.848293
C	-4.374591	-2.241511	-0.184040
C	0.928534	-0.441196	-0.360550
C	-1.394499	2.336558	-1.226934
C	1.472534	0.339628	0.650400
C	1.744678	-1.290664	-1.099421
C	-1.288143	3.622687	0.404222
C	2.832151	0.256188	0.921321
C	3.097269	-1.366092	-0.829161
C	3.639371	-0.592213	0.187001
H	-1.120005	0.043720	1.166016
H	-2.531519	-3.406015	1.424397
H	-1.720093	-3.045054	-0.095886
H	-1.268771	-2.193604	1.380643
H	-2.899993	-0.456456	2.410426
H	-4.103906	-1.731675	2.487076
H	-4.485544	-0.214299	1.677244
H	-4.767406	-3.048183	0.436274
H	-4.069275	-2.673158	-1.137285
H	-5.187733	-1.544579	-0.381178
H	-1.457523	1.896672	-2.208319
H	0.877170	1.035074	1.226737
H	1.312085	-1.892360	-1.887679
H	-1.250785	4.528764	0.988099
H	3.256710	0.867315	1.705468
H	3.727743	-2.028331	-1.405923

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	C20	1.726830
O2	C9	1.393141
O2	C13	1.364501
O3	C8	1.199083
N4	C9	1.435510
N4	C14	1.344459
N4	N5	1.340726
N5	C17	1.308408
N6	C17	1.350362
N6	C14	1.306421
C7	C11	1.538343
C7	C10	1.533307
C7	C12	1.525950
C7	C8	1.517360
C8	C9	1.545827
C9	H21	1.094120
C10	H24	1.090989
C10	H22	1.090660
C10	H23	1.089977
C11	H25	1.091147
C11	H26	1.090868
C11	H27	1.090452
C12	H28	1.090785
C12	H29	1.090052
C12	H30	1.088934
C13	C16	1.390546
C13	C15	1.388395
C14	H31	1.077306
C15	C18	1.388855
C15	H32	1.081789
C16	C19	1.381388
C16	H33	1.081908
C17	H34	1.078556
C18	C20	1.382250
C18	H35	1.081024
C19	C20	1.387569
C19	H36	1.081070

Total SCF energy

	Value	Units
Total Energy	-1318.08993430	Eh
Nuclear Repulsion	1680.82781608	Eh
Electronic Energy	-2998.91775039	Eh
One Electron Energy	-5139.93146374	Eh
Two Electron Energy	2141.01371336	Eh
Potential Energy	-2631.91403922	Eh
Kinetic Energy	1313.82410492	Eh
Virial Ratio	2.00324688
Dispersion correction	-0.018387076	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.10349	29.67669	-0.42680
y	-12.29265	10.90251	-1.39014
z	6.05375	-5.32156	0.73219
μ [Debye]			4.13832

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1318.0899343	Eh
Final Single Point Energy	-1318.10832138
Nuclear Repulsion	1680.82781608	Eh
Dispersion correction	-0.018387076	Eh

Report data

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