myclobutanil_CONF12_gas

Title:	myclobutanil_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207660
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_CONF12_gas
Cl	-3.920149	2.999827	0.524975
N	0.009571	-2.134600	-0.317002
N	0.648780	-2.527306	-1.425572
N	-1.569116	-2.556853	-1.749752
N	2.426390	0.162399	3.061512
C	1.175206	-0.228954	0.797686
C	2.165512	0.051062	-0.353686
C	0.728566	-1.720126	0.852962
C	3.470382	-0.733461	-0.298620
C	-0.070892	0.648750	0.727870
C	4.417756	-0.374407	-1.441787
C	1.873623	0.011112	2.064704
C	-0.727538	1.051185	1.887919
C	-0.637410	0.989763	-0.496721
C	3.888017	-0.742747	-2.822153
C	-1.907576	1.774008	1.834084
C	-1.818207	1.711740	-0.565798
C	-1.315746	-2.154594	-0.532559
C	-2.450434	2.101254	0.602462
C	-0.336122	-2.770477	-2.255137
H	2.379185	1.123559	-0.350649
H	1.664842	-0.166513	-1.295698
H	0.081861	-1.864051	1.718684
H	1.590844	-2.373212	0.974758
H	3.263721	-1.805994	-0.349331
H	3.977848	-0.551423	0.652562
H	5.365275	-0.891873	-1.273494
H	4.650246	0.694495	-1.404547
H	-0.315930	0.813885	2.861070
H	-0.171298	0.695143	-1.426482
H	3.015417	-0.151380	-3.102188
H	3.594410	-1.793002	-2.862168
H	4.644894	-0.577420	-3.588753
H	-2.397430	2.083411	2.746789
H	-2.243230	1.964023	-1.527125
H	-2.039819	-1.871802	0.216431
H	-0.159349	-3.121625	-3.259626

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	1.724384
N2	C8	1.434419
N2	C18	1.342881
N2	N3	1.338557
N3	C20	1.310474
N4	C20	1.349564
N4	C18	1.306739
N5	C12	1.149811
C6	C8	1.557606
C6	C7	1.544271
C6	C10	1.525778
C6	C12	1.466544
C7	C9	1.523547
C7	H21	1.093579
C7	H22	1.088759
C8	H23	1.090145
C8	H24	1.088521
C9	C11	1.527504
C9	H25	1.093438
C9	H26	1.093347
C10	C13	1.392427
C10	C14	1.391710
C11	C15	1.523715
C11	H28	1.094527
C11	H27	1.092651
C13	C16	1.384869
C13	H29	1.082938
C14	C17	1.385750
C14	H30	1.080980
C15	H32	1.091257
C15	H31	1.090672
C15	H33	1.089895
C16	C19	1.385163
C16	H34	1.081072
C17	C19	1.384292
C17	H35	1.080944
C18	H36	1.079462
C20	H37	1.078681

Total SCF energy

	Value	Units
Total Energy	-1261.08621779	Eh
Nuclear Repulsion	1649.36171460	Eh
Electronic Energy	-2910.44793238	Eh
One Electron Energy	-4995.59267630	Eh
Two Electron Energy	2085.14474392	Eh
Potential Energy	-2518.00741319	Eh
Kinetic Energy	1256.92119540	Eh
Virial Ratio	2.00331367
Dispersion correction	-0.020556849	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.95518	-29.90082	0.05437
y	-11.12509	11.00600	-0.11908
z	-11.34245	10.99372	-0.34873
μ [Debye]			0.94679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.08621779	Eh
Final Single Point Energy	-1261.10677464
Nuclear Repulsion	1649.3617146	Eh
Dispersion correction	-0.020556849	Eh

Report data

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