propamocarb_CONF197_gas

Title:	propamocarb_CONF197_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398032
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H20N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
propamocarb_CONF197_gas
O	-1.912241	-0.092748	-1.098688
O	-1.458238	1.910823	-0.145399
N	2.668638	-0.988896	0.109639
N	0.176805	0.624100	-1.051300
C	1.720781	1.201773	0.811939
C	1.920415	-0.276222	1.127523
C	1.276014	1.453980	-0.627059
C	2.611075	-2.417860	0.313250
C	4.036777	-0.537102	0.004495
C	-3.296648	0.001299	-0.782046
C	-3.661494	-0.902150	0.382756
C	-1.098872	0.903899	-0.706841
C	-2.959152	-0.554379	1.687821
H	0.971619	1.598676	1.500161
H	2.633530	1.773654	1.000079
H	0.937274	-0.749162	1.203066
H	2.381717	-0.376012	2.125571
H	0.996352	2.500366	-0.746896
H	2.100283	1.265618	-1.314590
H	0.399641	-0.296891	-1.389855
H	3.082932	-2.747469	1.252705
H	3.112672	-2.933388	-0.507039
H	1.573033	-2.753410	0.328304
H	4.543496	-1.072566	-0.799611
H	4.618307	-0.691007	0.927779
H	4.080609	0.524428	-0.239611
H	-3.833265	-0.311729	-1.679885
H	-3.569744	1.035784	-0.568061
H	-4.744577	-0.829145	0.516217
H	-3.458623	-1.942697	0.115840
H	-3.115493	0.488676	1.962120
H	-3.330138	-1.176332	2.502657
H	-1.883053	-0.718836	1.622912

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C12	1.344774
O1	C10	1.423267
O2	C12	1.207583
N3	C8	1.444545
N3	C9	1.444637
N3	C6	1.450458
N4	H20	1.006230
N4	C12	1.350663
N4	C7	1.441160
C5	H14	1.091982
C5	C6	1.524440
C5	H15	1.093415
C5	C7	1.527135
C6	H17	1.104019
C6	H16	1.093593
C7	H19	1.089770
C7	H18	1.089723
C8	H21	1.101756
C8	H23	1.091032
C8	H22	1.090982
C9	H24	1.090904
C9	H25	1.101961
C9	H26	1.090117
C10	H28	1.091114
C10	C11	1.518584
C10	H27	1.091815
C11	H30	1.093224
C11	H29	1.093714
C11	C13	1.522309
C13	H33	1.090527
C13	H32	1.090144
C13	H31	1.089792

Total SCF energy

	Value	Units
Total Energy	-615.04566548	Eh
Nuclear Repulsion	882.00552036	Eh
Electronic Energy	-1497.05118585	Eh
One Electron Energy	-2585.57871795	Eh
Two Electron Energy	1088.52753210	Eh
Potential Energy	-1227.28606860	Eh
Kinetic Energy	612.24040312	Eh
Virial Ratio	2.00458196
Dispersion correction	-0.013560984	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.99082	-6.40604	0.58479
y	-7.22534	6.31548	-0.90986
z	7.17081	-7.14459	0.02622
μ [Debye]			2.74996

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.04566548	Eh
Final Single Point Energy	-615.05922647
Nuclear Repulsion	882.00552036	Eh
Dispersion correction	-0.013560984	Eh

Report data

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