triadimenol_RR_CONF27_gas

Title:	triadimenol_RR_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433052
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triadimenol_RR_CONF27_gas
Cl	-5.605905	0.214640	0.403104
O	2.563039	-1.316944	-1.514516
O	0.033467	-1.154046	-0.397423
N	1.105319	0.903015	-0.160315
N	1.426227	1.263859	-1.408438
N	0.969125	3.072607	-0.174002
C	3.648752	-0.802379	0.629502
C	2.372722	-1.247034	-0.136208
C	1.086203	-0.488079	0.233214
C	4.216024	0.537806	0.155494
C	3.379714	-0.739934	2.135220
C	4.704969	-1.884369	0.375025
C	0.829976	2.000870	0.560076
C	-1.249214	-0.781122	-0.151340
C	1.334657	2.570007	-1.370400
C	-2.155998	-0.995878	-1.183459
C	-1.697802	-0.254784	1.053590
C	-3.495045	-0.698284	-1.013445
C	-3.040345	0.053242	1.221587
C	-3.935098	-0.168083	0.190454
H	2.170585	-2.273135	0.199721
H	0.974588	-0.493309	1.321706
H	5.173462	0.722321	0.646216
H	4.403546	0.540852	-0.918135
H	3.576795	1.388438	0.391610
H	4.318224	-0.639517	2.682405
H	2.891315	-1.647438	2.500280
H	2.762842	0.115605	2.419961
H	4.377798	-2.858365	0.746595
H	5.637303	-1.635191	0.884959
H	4.920580	-1.989648	-0.687394
H	2.392281	-0.447596	-1.901938
H	0.540452	1.969927	1.599234
H	1.536861	3.180759	-2.235951
H	-1.800615	-1.403000	-2.120559
H	-1.030161	-0.095803	1.890108
H	-4.194195	-0.871197	-1.819978
H	-3.384459	0.461210	2.161753

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	1.727221
O2	C8	1.393141
O2	H32	0.966964
O3	C14	1.358271
O3	C9	1.396234
N4	N5	1.338283
N4	C13	1.341664
N4	C9	1.445812
N5	C15	1.309906
N6	C13	1.306466
N6	C15	1.348180
C7	C11	1.530839
C7	C12	1.533315
C7	C8	1.553152
C7	C10	1.530548
C8	H21	1.098449
C8	C9	1.538706
C9	H22	1.094212
C10	H25	1.089926
C10	H24	1.089887
C10	H23	1.091577
C11	H26	1.091007
C11	H28	1.092500
C11	H27	1.093328
C12	H29	1.092599
C12	H30	1.091499
C12	H31	1.089177
C13	H33	1.079181
C14	C17	1.389287
C14	C16	1.390556
C15	H34	1.078463
C16	H35	1.081759
C16	C18	1.382213
C17	H36	1.082027
C17	C19	1.387633
C18	C20	1.387131
C18	H37	1.081298
C19	C20	1.383041
C19	H38	1.081094

Total SCF energy

	Value	Units
Total Energy	-1319.30203762	Eh
Nuclear Repulsion	1738.14024546	Eh
Electronic Energy	-3057.44228308	Eh
One Electron Energy	-5256.24313999	Eh
Two Electron Energy	2198.80085691	Eh
Potential Energy	-2634.26196229	Eh
Kinetic Energy	1314.95992467	Eh
Virial Ratio	2.00330209
Dispersion correction	-0.020792562	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.69841	-40.16843	0.52998
y	-5.93493	5.77692	-0.15800
z	6.72637	-5.82606	0.90031
μ [Debye]			2.68565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.30203762	Eh
Final Single Point Energy	-1319.32283018
Nuclear Repulsion	1738.14024546	Eh
Dispersion correction	-0.020792562	Eh

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