Propetamphos_CONF77_water

Title:	Propetamphos_CONF77_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394486
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H20NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Propetamphos_CONF77_water
S	-2.498363	-1.677295	0.225351
P	-2.048358	0.066112	-0.456464
O	-0.928742	0.874068	0.419052
O	3.462085	-0.048707	-0.532215
O	-1.324794	0.116131	-1.886171
O	2.897490	-0.885003	1.467391
N	-3.303661	1.118659	-0.586306
C	4.838861	-0.471117	-0.397181
C	-4.335754	1.228993	0.441724
C	0.223637	0.300133	0.912234
C	5.612285	0.534809	0.432862
C	5.381686	-0.591982	-1.804368
C	-3.874054	1.886349	1.729712
C	1.281025	0.236894	0.094163
C	2.601070	-0.293768	0.450596
C	0.095589	-0.091076	2.337439
C	-1.790511	-0.694511	-2.967284
H	4.862307	-1.450225	0.086170
H	-4.720841	0.229492	0.642681
H	-5.157058	1.795039	0.003871
H	-3.072401	1.999752	-1.032713
H	5.226202	0.618872	1.448313
H	5.590887	1.523159	-0.028983
H	6.654216	0.221724	0.502943
H	5.358957	0.366406	-2.325467
H	4.820570	-1.320231	-2.390383
H	6.418132	-0.925972	-1.765661
H	-4.719002	2.019411	2.405948
H	-3.130429	1.279981	2.248636
H	-3.440017	2.868787	1.539750
H	1.183729	0.630341	-0.909335
H	-0.349606	0.729492	2.902151
H	1.043334	-0.354133	2.790523
H	-0.581704	-0.944153	2.423155
H	-2.787857	-0.392773	-3.287123
H	-1.093894	-0.550604	-3.788994
H	-1.803445	-1.748884	-2.690882

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P2	1.925317
P2	O3	1.634889
P2	O5	1.603156
P2	N7	1.643320
O3	C10	1.378625
O4	C8	1.446436
O4	C15	1.329406
O5	C17	1.429279
O6	C15	1.212970
N7	H21	1.014438
N7	C9	1.460902
C8	H18	1.092168
C8	C12	1.513090
C8	C11	1.516260
C9	H20	1.089341
C9	C13	1.517958
C9	H19	1.089806
C10	C14	1.338398
C10	C16	1.483459
C11	H22	1.089618
C11	H24	1.090208
C11	H23	1.091144
C12	H27	1.089618
C12	H26	1.090235
C12	H25	1.091132
C13	H30	1.090714
C13	H29	1.090845
C13	H28	1.090384
C14	H31	1.082255
C14	C15	1.466685
C16	H32	1.091068
C16	H33	1.082915
C16	H34	1.092618
C17	H36	1.086826
C17	H35	1.089973
C17	H37	1.090077

Solvation input


CPCM Dielectric	-0.02929407Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1488.52122942	Eh
Nuclear Repulsion	1595.43073264	Eh
Electronic Energy	-3083.95196206	Eh
One Electron Energy	-5216.75585634	Eh
Two Electron Energy	2132.80389428	Eh
Potential Energy	-2972.26517410	Eh
Kinetic Energy	1483.74394468	Eh
Virial Ratio	2.00321975
Dispersion correction	-0.016471421	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.17894	-11.63571	-0.45677
y	6.43538	-4.53193	1.90345
z	-0.11655	-1.35457	-1.47112
μ [Debye]			6.22401

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52122942	Eh
Final Single Point Energy	-1488.53770084
CPCM Dielectric	-0.02929407	Eh
Nuclear Repulsion	1595.43073264	Eh
Dispersion correction	-0.016471421	Eh

Report data

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