propamocarb_CONF505_water

Title:	propamocarb_CONF505_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397857
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_CONF505_water
O	-1.962488	-0.453389	-0.587728
O	-1.504736	1.076122	1.012569
N	3.628127	-1.078343	0.441468
N	-0.132540	0.773696	-0.774757
C	1.979127	0.808201	0.550863
C	2.749700	-0.187931	-0.301635
C	0.960667	1.583359	-0.277778
C	4.699000	-0.345686	1.088695
C	4.197935	-2.050744	-0.470927
C	-3.245763	-0.733319	-0.017959
C	-4.313139	0.222748	-0.514345
C	-1.218059	0.509884	-0.028104
C	-5.676271	-0.147971	0.050535
H	1.467287	0.297763	1.371140
H	2.657501	1.535581	1.002294
H	3.309597	0.371675	-1.071730
H	2.038170	-0.817139	-0.842908
H	0.549377	2.404733	0.305600
H	1.452577	2.036579	-1.138968
H	0.054537	0.163836	-1.556172
H	5.360865	-1.039425	1.608521
H	4.309798	0.344461	1.836437
H	5.313442	0.235164	0.383200
H	3.407207	-2.627754	-0.952292
H	4.834034	-2.751438	0.070857
H	4.807630	-1.595036	-1.265695
H	-3.192550	-0.732344	1.072898
H	-3.474489	-1.751579	-0.333229
H	-4.062049	1.246663	-0.227803
H	-4.343663	0.194629	-1.606222
H	-6.449922	0.518823	-0.329121
H	-5.957999	-1.166507	-0.221670
H	-5.689076	-0.080833	1.139421

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	1.431710
O1	C12	1.339869
O2	C12	1.218938
N3	C6	1.454878
N3	C8	1.449986
N3	C9	1.450072
N4	C7	1.448324
N4	C12	1.343666
N4	H20	1.008730
C5	C7	1.524722
C5	C6	1.520794
C5	H15	1.092274
C5	H14	1.093335
C6	H16	1.104396
C6	H17	1.093231
C7	H19	1.090427
C7	H18	1.088184
C8	H21	1.090669
C8	H22	1.089449
C8	H23	1.101203
C9	H25	1.090470
C9	H26	1.100479
C9	H24	1.090827
C10	H27	1.092155
C10	H28	1.090213
C10	C11	1.516494
C11	H30	1.092665
C11	H29	1.092499
C11	C13	1.521398
C13	H33	1.091029
C13	H32	1.091275
C13	H31	1.089628

Solvation input


CPCM Dielectric	-0.02768632Eh
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	-615.06043439	Eh
Nuclear Repulsion	833.88514069	Eh
Electronic Energy	-1448.94557507	Eh
One Electron Energy	-2489.53967913	Eh
Two Electron Energy	1040.59410406	Eh
Potential Energy	-1227.26480805	Eh
Kinetic Energy	612.20437366	Eh
Virial Ratio	2.00466521
Dispersion correction	-0.011231136	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.81186	-5.10966	0.70220
y	-2.84191	2.44437	-0.39755
z	-0.93603	-0.55285	-1.48888
μ [Debye]			4.30450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06043439	Eh
Final Single Point Energy	-615.07166552
CPCM Dielectric	-0.02768632	Eh
Nuclear Repulsion	833.88514069	Eh
Dispersion correction	-0.011231136	Eh

Report data

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