myclobutanil_CONF1_gas

Title:	myclobutanil_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207663
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_CONF1_gas
Cl	-2.962783	3.505455	0.178958
N	-0.704538	-2.481223	-0.577511
N	-1.794360	-2.024873	-1.204933
N	-2.373783	-3.344130	0.511570
N	1.757988	-1.926663	2.192328
C	1.159806	-0.883621	-0.129518
C	2.481036	-0.396353	-0.764983
C	0.601879	-2.051103	-0.984542
C	3.169575	0.725557	-0.002175
C	0.130797	0.230239	-0.014612
C	4.461657	1.171081	-0.676514
C	1.480825	-1.440137	1.187845
C	-0.254081	0.918613	-1.161484
C	-0.467555	0.569861	1.190318
C	5.158474	2.289903	0.083205
C	-1.199408	1.925329	-1.110077
C	-1.420338	1.575936	1.257652
C	-1.071033	-3.265336	0.451130
C	-1.780314	2.251013	0.106119
C	-2.768701	-2.567473	-0.519786
H	2.264316	-0.069518	-1.785879
H	3.158144	-1.251423	-0.856318
H	1.294365	-2.893847	-0.948863
H	0.523888	-1.731723	-2.022360
H	3.388593	0.398819	1.018917
H	2.492689	1.579479	0.087870
H	4.245026	1.501185	-1.697112
H	5.137868	0.316273	-0.771879
H	0.174843	0.671423	-2.124286
H	-0.201804	0.052059	2.102576
H	4.518613	3.169466	0.167264
H	6.077625	2.597732	-0.414748
H	5.420552	1.977392	1.094947
H	-1.489574	2.447882	-2.010677
H	-1.877947	1.826750	2.204279
H	-0.366603	-3.747855	1.111626
H	-3.803435	-2.402359	-0.774955

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	1.725446
N2	C8	1.434365
N2	C18	1.344342
N2	N3	1.337769
N3	C20	1.308886
N4	C20	1.350130
N4	C18	1.306529
N5	C12	1.150006
C6	C8	1.550923
C6	C7	1.544958
C6	C10	1.520772
C6	C12	1.465677
C7	C9	1.521395
C7	H22	1.094515
C7	H21	1.093626
C8	H23	1.091342
C8	H24	1.088647
C9	C11	1.524041
C9	H25	1.094237
C9	H26	1.093373
C10	C13	1.391871
C10	C14	1.387525
C11	C15	1.521345
C11	H27	1.094312
C11	H28	1.094099
C13	C16	1.381942
C13	H29	1.082620
C14	C17	1.387269
C14	H30	1.082108
C15	H31	1.090926
C15	H33	1.090857
C15	H32	1.089750
C16	C19	1.386598
C16	H34	1.080897
C17	C19	1.382512
C17	H35	1.080933
C18	H36	1.079491
C20	H37	1.078447

Total SCF energy

	Value	Units
Total Energy	-1261.08737957	Eh
Nuclear Repulsion	1640.71575436	Eh
Electronic Energy	-2901.80313393	Eh
One Electron Energy	-4978.61851224	Eh
Two Electron Energy	2076.81537831	Eh
Potential Energy	-2518.02479021	Eh
Kinetic Energy	1256.93741064	Eh
Virial Ratio	2.00330165
Dispersion correction	-0.019479255	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.06178	-31.76371	1.29807
y	-0.81794	1.31113	0.49319
z	-5.53394	4.22422	-1.30971
μ [Debye]			4.85182

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.08737957	Eh
Final Single Point Energy	-1261.10685882
Nuclear Repulsion	1640.71575436	Eh
Dispersion correction	-0.019479255	Eh

Report data

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