propamocarb_CONF155_water

Title:	propamocarb_CONF155_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397910
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_CONF155_water
O	-2.271154	0.932210	0.562539
O	-1.033136	1.397979	-1.268251
N	2.638510	-1.487011	0.190305
N	-0.236243	1.743779	0.836084
C	2.098040	0.891311	0.728775
C	1.801955	-0.335524	-0.118659
C	1.133513	2.043715	0.476559
C	4.026962	-1.236977	-0.146466
C	2.164599	-2.636067	-0.555530
C	-3.342910	0.419186	-0.237594
C	-3.081269	-0.975848	-0.774006
C	-1.159752	1.349602	-0.055672
C	-2.679797	-1.981896	0.295060
H	2.069647	0.625606	1.789280
H	3.103559	1.267299	0.527281
H	1.877817	-0.063028	-1.185406
H	0.766773	-0.643162	0.047606
H	1.455395	2.909067	1.056190
H	1.161279	2.346853	-0.568926
H	-0.423575	1.568334	1.812683
H	4.619055	-2.134526	0.034956
H	4.449072	-0.446677	0.473234
H	4.171536	-0.950797	-1.200011
H	2.757546	-3.517749	-0.308813
H	2.212453	-2.498406	-1.645849
H	1.127750	-2.854270	-0.295850
H	-3.581802	1.112900	-1.046299
H	-4.194704	0.401864	0.442548
H	-4.010548	-1.297079	-1.252023
H	-2.328412	-0.949952	-1.563941
H	-2.614184	-2.984525	-0.128301
H	-1.704550	-1.751075	0.727971
H	-3.406590	-2.016251	1.109737

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	1.338512
O1	C10	1.432504
O2	C12	1.220131
N3	C6	1.456436
N3	C8	1.450424
N3	C9	1.449549
N4	C12	1.342935
N4	H20	1.009762
N4	C7	1.447567
C5	C6	1.520176
C5	H15	1.092262
C5	H14	1.093653
C5	C7	1.523798
C6	H16	1.103611
C6	H17	1.092651
C7	H19	1.088900
C7	H18	1.090144
C8	H22	1.089394
C8	H21	1.090450
C8	H23	1.101253
C9	H26	1.090918
C9	H24	1.090788
C9	H25	1.100016
C10	H28	1.090159
C10	H27	1.091931
C10	C11	1.517338
C11	H29	1.093274
C11	H30	1.091541
C11	C13	1.521911
C13	H32	1.091695
C13	H33	1.092294
C13	H31	1.090323

Solvation input


CPCM Dielectric	-0.02673580Eh
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	-615.05990480	Eh
Nuclear Repulsion	874.05544930	Eh
Electronic Energy	-1489.11535410	Eh
One Electron Energy	-2570.03641123	Eh
Two Electron Energy	1080.92105713	Eh
Potential Energy	-1227.25845608	Eh
Kinetic Energy	612.19855128	Eh
Virial Ratio	2.00467390
Dispersion correction	-0.013076534	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.01798	-6.87328	0.14470
y	-11.03855	10.81897	-0.21958
z	-0.83127	1.85257	1.02130
μ [Debye]			2.68061

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.0599048	Eh
Final Single Point Energy	-615.07298134
CPCM Dielectric	-0.0267358	Eh
Nuclear Repulsion	874.0554493	Eh
Dispersion correction	-0.013076534	Eh

Report data

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