myclobutanil_CONF39_gas

Title:	myclobutanil_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207640
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17ClN4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
myclobutanil_CONF39_gas
Cl	-1.722147	4.966650	0.400498
N	-0.927565	-2.989411	-0.499551
N	-0.556043	-3.576015	-1.645034
N	-0.786801	-5.104799	-0.021820
N	0.897008	-1.734748	2.301245
C	0.146669	-0.760612	-0.005143
C	1.296629	-0.964379	-1.018259
C	-1.117697	-1.568522	-0.419469
C	2.668193	-0.430098	-0.615119
C	-0.299960	0.691858	0.128085
C	2.815965	1.082970	-0.497692
C	0.577006	-1.284835	1.292537
C	-0.424183	1.324878	1.359095
C	-0.646219	1.406195	-1.015885
C	4.269407	1.492691	-0.306162
C	-0.859164	2.638088	1.450059
C	-1.084353	2.716657	-0.940503
C	-1.058926	-3.921672	0.459701
C	-1.185277	3.330991	0.297611
C	-0.483047	-4.839953	-1.309810
H	0.990910	-0.526832	-1.971671
H	1.390637	-2.034330	-1.206143
H	-1.450717	-1.226948	-1.398125
H	-1.917166	-1.361730	0.292869
H	3.371645	-0.788312	-1.372869
H	2.987048	-0.902447	0.319016
H	2.224789	1.463677	0.336715
H	2.413796	1.564715	-1.394023
H	-0.166866	0.804636	2.272544
H	-0.568444	0.951660	-1.995441
H	4.885996	1.181696	-1.151275
H	4.692969	1.040187	0.591953
H	4.368202	2.573434	-0.206586
H	-0.940006	3.116689	2.416058
H	-1.342323	3.257597	-1.840243
H	-1.345394	-3.690705	1.474195
H	-0.206138	-5.601663	-2.021503

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	C19	1.724586
N2	C8	1.435789
N2	C18	1.344072
N2	N3	1.339501
N3	C20	1.309673
N4	C20	1.349566
N4	C18	1.306026
N5	C12	1.149919
C6	C8	1.556601
C6	C7	1.546070
C6	C10	1.525417
C6	C12	1.464231
C7	C9	1.526160
C7	H21	1.092660
C7	H22	1.090382
C8	H24	1.090568
C8	H23	1.088734
C9	C11	1.524795
C9	H26	1.094253
C9	H25	1.094234
C10	C14	1.392422
C10	C13	1.389795
C11	C15	1.522185
C11	H28	1.094179
C11	H27	1.091175
C13	C16	1.386363
C13	H29	1.082244
C14	C17	1.383819
C14	H30	1.082673
C15	H31	1.091383
C15	H32	1.091226
C15	H33	1.089808
C16	C19	1.383691
C16	H34	1.081087
C17	C19	1.385828
C17	H35	1.081063
C18	H36	1.079170
C20	H37	1.078604

Total SCF energy

	Value	Units
Total Energy	-1261.08530389	Eh
Nuclear Repulsion	1622.72033201	Eh
Electronic Energy	-2883.80563590	Eh
One Electron Energy	-4942.33556625	Eh
Two Electron Energy	2058.52993035	Eh
Potential Energy	-2518.01084956	Eh
Kinetic Energy	1256.92554567	Eh
Virial Ratio	2.00330947
Dispersion correction	-0.019640854	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.76352	-21.04669	-0.28318
y	-6.86315	8.04518	1.18203
z	-6.73830	5.88602	-0.85228
μ [Debye]			3.77332

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.08530389	Eh
Final Single Point Energy	-1261.10494474
Nuclear Repulsion	1622.72033201	Eh
Dispersion correction	-0.019640854	Eh

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