propamocarb_CONF482_water

Title:	propamocarb_CONF482_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397859
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_CONF482_water
O	-2.413818	0.933014	-1.008076
O	-1.432610	0.927029	1.027430
N	3.742038	-1.267628	0.584990
N	-0.246207	1.340384	-0.866429
C	1.689538	-0.051971	-0.167423
C	3.041390	0.008053	0.526560
C	1.060785	1.332985	-0.244940
C	4.872411	-1.155152	1.486142
C	4.220460	-1.658040	-0.727430
C	-3.698930	0.659353	-0.439017
C	-3.912346	-0.811303	-0.140123
C	-1.364500	1.047292	-0.184573
C	-5.327785	-1.053066	0.363217
H	1.783889	-0.445824	-1.182196
H	1.024229	-0.725708	0.378184
H	2.881596	0.349042	1.553434
H	3.667586	0.778871	0.042639
H	0.982160	1.774806	0.748427
H	1.700835	1.996943	-0.825776
H	-0.282000	1.301608	-1.873698
H	4.533291	-0.906556	2.492348
H	5.598239	-0.386370	1.178840
H	5.404680	-2.105654	1.544453
H	4.902882	-0.918408	-1.173696
H	3.396346	-1.807493	-1.422823
H	4.757413	-2.604416	-0.662299
H	-4.409439	0.993208	-1.195528
H	-3.861004	1.269263	0.452271
H	-3.736541	-1.395061	-1.046942
H	-3.193060	-1.154691	0.605797
H	-5.490776	-2.108476	0.578397
H	-5.526047	-0.496788	1.280577
H	-6.071457	-0.748682	-0.374886

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	1.338762
O1	C10	1.431863
O2	C12	1.219858
N3	C8	1.449989
N3	C9	1.450433
N3	C6	1.456600
N4	C12	1.342166
N4	H20	1.008650
N4	C7	1.447250
C5	H15	1.092815
C5	H14	1.092605
C5	C7	1.522972
C5	C6	1.520763
C6	H17	1.104745
C6	H16	1.093745
C7	H19	1.089897
C7	H18	1.090030
C8	H23	1.090947
C8	H21	1.090529
C8	H22	1.101039
C9	H26	1.090040
C9	H25	1.088610
C9	H24	1.100867
C10	C11	1.515821
C10	H28	1.092086
C10	H27	1.090225
C11	C13	1.521600
C11	H29	1.092704
C11	H30	1.091643
C13	H31	1.089385
C13	H32	1.091010
C13	H33	1.091097

Solvation input


CPCM Dielectric	-0.02771116Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-615.06049832	Eh
Nuclear Repulsion	825.18035238	Eh
Electronic Energy	-1440.24085071	Eh
One Electron Energy	-2472.27484677	Eh
Two Electron Energy	1032.03399606	Eh
Potential Energy	-1227.26454328	Eh
Kinetic Energy	612.20404496	Eh
Virial Ratio	2.00466585
Dispersion correction	-0.010942564	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.27371	-6.73492	0.53879
y	-7.17609	7.37146	0.19536
z	0.71399	-2.29022	-1.57623
μ [Debye]			4.26307

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06049832	Eh
Final Single Point Energy	-615.07144089
CPCM Dielectric	-0.02771116	Eh
Nuclear Repulsion	825.18035238	Eh
Dispersion correction	-0.010942564	Eh

Report data

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