valifenalate_CONF159_gas

Title:	valifenalate_CONF159_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398650
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H27ClN2O5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
valifenalate_CONF159_gas
Cl	-5.626129	1.163926	-0.259633
O	0.067119	-2.441608	-2.070981
O	2.910814	2.000750	-0.517781
O	-0.877034	-0.122233	3.498920
O	1.091780	1.509876	-1.766207
O	0.951781	0.174249	2.259520
N	0.627975	-1.459154	-0.117805
N	2.648224	-0.062693	-1.263820
C	2.062658	-1.119038	-2.060974
C	3.131810	-2.198571	-2.332275
C	-0.522806	-1.923589	0.610237
C	0.809178	-1.730054	-1.427423
C	2.750340	-3.124059	-3.481548
C	3.487180	-3.005225	-1.084823
C	-0.210258	-1.917662	2.118583
C	-1.790995	-1.135921	0.336679
C	2.126285	1.190415	-1.230297
C	-3.015479	-1.677691	0.715014
C	-1.774413	0.125097	-0.241920
C	0.032188	-0.516998	2.623937
C	-4.196889	-0.980161	0.538121
C	-2.951305	0.836767	-0.427743
C	2.461714	3.346011	-0.285477
C	-4.155772	0.283046	-0.031710
C	3.702778	4.147849	0.053235
C	1.432718	3.381596	0.830175
C	-0.770848	1.213532	3.980093
H	1.740154	-0.705491	-3.020717
H	4.025250	-1.646566	-2.648183
H	-0.705303	-2.962827	0.322476
H	1.246440	-0.807060	0.338807
H	2.509488	-2.561356	-4.383710
H	1.887842	-3.741041	-3.239000
H	3.585036	-3.785571	-3.717154
H	2.652218	-3.631064	-0.766833
H	3.773403	-2.383003	-0.234389
H	4.327880	-3.667534	-1.292299
H	3.560822	-0.203409	-0.862930
H	-1.032673	-2.382672	2.659440
H	0.689234	-2.512091	2.297824
H	-3.056521	-2.670446	1.149217
H	-0.847022	0.563590	-0.583816
H	-5.141735	-1.416041	0.831635
H	-2.924463	1.813834	-0.890006
H	2.015377	3.733544	-1.204836
H	4.176091	3.779223	0.964251
H	3.435454	5.191940	0.214723
H	4.434707	4.112257	-0.753436
H	0.535747	2.821425	0.571345
H	1.839780	2.968761	1.753458
H	1.135623	4.413990	1.018946
H	0.166239	1.374105	4.513358
H	-0.841187	1.934231	3.165386
H	-1.606094	1.352028	4.660239

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	C24	1.729118
O2	C12	1.212900
O3	C23	1.437144
O3	C17	1.334094
O4	C20	1.322165
O4	C27	1.423752
O5	C17	1.208079
O6	C20	1.206762
N7	C11	1.438764
N7	C12	1.349563
N7	H31	1.008077
N8	H38	1.006652
N8	C17	1.357875
N8	C9	1.447137
C9	C10	1.543399
C9	H28	1.093680
C9	C12	1.531646
C10	C14	1.527454
C10	C13	1.524098
C10	H29	1.096696
C11	C15	1.540399
C11	C16	1.517748
C11	H30	1.093676
C13	H34	1.090791
C13	H32	1.090202
C13	H33	1.087841
C14	H36	1.091935
C14	H37	1.090172
C14	H35	1.090850
C15	C20	1.508649
C15	H39	1.088635
C15	H40	1.092959
C16	C18	1.391407
C16	C19	1.387522
C18	H41	1.084334
C18	C21	1.383318
C19	H42	1.081306
C19	C22	1.387833
C21	H43	1.081146
C21	C24	1.386395
C22	H44	1.081234
C22	C24	1.383542
C23	C25	1.515886
C23	H45	1.092987
C23	C26	1.518150
C25	H47	1.089801
C25	H46	1.090807
C25	H48	1.089819
C26	H50	1.090222
C26	H51	1.090751
C26	H49	1.088734
C27	H52	1.090086
C27	H54	1.086009
C27	H53	1.090001

Total SCF energy

	Value	Units
Total Energy	-1686.33323185	Eh
Nuclear Repulsion	2860.65014662	Eh
Electronic Energy	-4546.98337847	Eh
One Electron Energy	-7997.08440348	Eh
Two Electron Energy	3450.10102501	Eh
Potential Energy	-3366.72292564	Eh
Kinetic Energy	1680.38969379	Eh
Virial Ratio	2.00353700
Dispersion correction	-0.032322315	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.71489	-37.17743	1.53746
y	-1.25002	1.36599	0.11597
z	2.06635	-0.27208	1.79427
μ [Debye]			6.01318

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.33323185	Eh
Final Single Point Energy	-1686.36555416
Nuclear Repulsion	2860.65014662	Eh
Dispersion correction	-0.032322315	Eh

Report data

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