propamocarb_CONF656_water

Title:	propamocarb_CONF656_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397842
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_CONF656_water
O	-2.432543	0.321051	-0.627747
O	-1.243959	0.715533	1.247401
N	4.079866	-1.003091	0.549667
N	-0.310757	0.920393	-0.815443
C	1.834314	-0.144434	-0.148330
C	3.232384	0.165973	0.362332
C	1.043560	1.140491	-0.356675
C	5.289210	-0.609843	1.247390
C	4.438371	-1.596411	-0.724704
C	-3.618160	0.102436	0.145230
C	-4.738646	-0.252511	-0.807097
C	-1.316273	0.650830	0.031151
C	-6.042944	-0.459299	-0.052319
H	1.872255	-0.685963	-1.096520
H	1.313401	-0.784645	0.568129
H	3.137848	0.667101	1.329447
H	3.712849	0.894953	-0.313865
H	1.012654	1.724798	0.563309
H	1.541780	1.764038	-1.099284
H	-0.449031	0.731703	-1.796281
H	5.045816	-0.194703	2.226025
H	5.880601	0.142759	0.704005
H	5.929868	-1.477330	1.408753
H	5.108312	-2.441888	-0.565710
H	4.947105	-0.890878	-1.399657
H	3.561461	-1.978939	-1.245250
H	-3.868567	1.006621	0.706620
H	-3.457634	-0.707090	0.861855
H	-4.862060	0.544447	-1.544380
H	-4.480989	-1.161228	-1.356296
H	-5.958158	-1.260653	0.683352
H	-6.344917	0.445649	0.477246
H	-6.849539	-0.725007	-0.734909

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	C10	1.432122
O1	C12	1.337520
O2	C12	1.220115
N3	C8	1.450508
N3	C9	1.450716
N3	C6	1.456033
N4	C7	1.446750
N4	C12	1.341808
N4	H20	1.008349
C5	C7	1.523067
C5	C6	1.520437
C5	H15	1.092947
C5	H14	1.092592
C6	H16	1.093333
C6	H17	1.104310
C7	H19	1.090184
C7	H18	1.090294
C8	H21	1.090554
C8	H22	1.100645
C8	H23	1.090419
C9	H24	1.090381
C9	H25	1.100976
C9	H26	1.089159
C10	H28	1.093002
C10	C11	1.512747
C10	H27	1.093349
C11	C13	1.521067
C11	H30	1.092599
C11	H29	1.092684
C13	H32	1.091127
C13	H31	1.091132
C13	H33	1.089553

Solvation input


CPCM Dielectric	-0.02857099Eh
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	-615.06120541	Eh
Nuclear Repulsion	814.54178601	Eh
Electronic Energy	-1429.60299142	Eh
One Electron Energy	-2450.89362304	Eh
Two Electron Energy	1021.29063163	Eh
Potential Energy	-1227.26418307	Eh
Kinetic Energy	612.20297766	Eh
Virial Ratio	2.00466876
Dispersion correction	-0.010534512	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.11134	-5.83997	0.27137
y	-3.99637	4.10559	0.10923
z	-1.60675	-0.14866	-1.75541
μ [Debye]			4.52342

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06120541	Eh
Final Single Point Energy	-615.07173992
CPCM Dielectric	-0.02857099	Eh
Nuclear Repulsion	814.54178601	Eh
Dispersion correction	-0.010534512	Eh

Report data

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