Propetamphos_CONF70_water

Title:	Propetamphos_CONF70_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394493
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_CONF70_water
S	-1.227799	2.136835	-0.329977
P	-1.863068	0.338553	-0.081845
O	-1.066954	-0.798163	-0.961711
O	3.189538	-0.070098	0.735944
O	-1.657311	-0.328816	1.360007
O	3.223828	-1.506967	-0.978461
N	-3.438734	0.090693	-0.441763
C	4.625632	-0.122981	0.892900
C	-4.180883	0.787935	-1.486653
C	0.261596	-1.086446	-1.035171
C	5.016356	-1.331009	1.720389
C	5.025195	1.180684	1.550002
C	-5.620509	1.011467	-1.073510
C	1.160156	-0.548338	-0.193287
C	2.603738	-0.789076	-0.220542
C	0.490888	-2.046790	-2.145923
C	-2.049467	0.371197	2.545415
H	5.088685	-0.183846	-0.094307
H	-4.139564	0.227459	-2.423315
H	-3.691316	1.744061	-1.666483
H	-3.809592	-0.821271	-0.196794
H	4.727970	-2.268282	1.245289
H	4.563971	-1.290917	2.712463
H	6.099083	-1.347884	1.847347
H	4.735703	2.039613	0.944057
H	6.108164	1.210108	1.668413
H	4.578359	1.286569	2.539788
H	-6.132142	0.067196	-0.881362
H	-5.682832	1.622212	-0.172766
H	-6.161452	1.524171	-1.868847
H	0.836709	0.143551	0.571420
H	0.191556	-1.591032	-3.091910
H	-0.133823	-2.930316	-2.003366
H	1.523057	-2.361299	-2.223642
H	-1.691786	1.401185	2.533422
H	-3.133208	0.366127	2.659696
H	-1.597022	-0.152516	3.383413

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	1.923267
P2	N7	1.635145
P2	O5	1.602078
P2	O3	1.643194
O3	C10	1.361451
O4	C8	1.445613
O4	C15	1.332275
O5	C17	1.431432
O6	C15	1.214216
N7	H21	1.014507
N7	C9	1.459016
C8	H18	1.092108
C8	C12	1.513597
C8	C11	1.515498
C9	H20	1.089124
C9	C13	1.514324
C9	H19	1.092326
C10	C14	1.343778
C10	C16	1.486138
C11	H24	1.090276
C11	H23	1.091087
C11	H22	1.089664
C12	H25	1.090291
C12	H26	1.089821
C12	H27	1.091123
C13	H30	1.089975
C13	H29	1.090061
C13	H28	1.091026
C14	H31	1.080789
C14	C15	1.463771
C16	H32	1.091882
C16	H34	1.081817
C16	H33	1.091423
C17	H36	1.089762
C17	H35	1.090392
C17	H37	1.086841

Solvation input


CPCM Dielectric	-0.03064803Eh
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	-1488.52193384	Eh
Nuclear Repulsion	1586.00934565	Eh
Electronic Energy	-3074.53127949	Eh
One Electron Energy	-5197.95802030	Eh
Two Electron Energy	2123.42674080	Eh
Potential Energy	-2972.25677040	Eh
Kinetic Energy	1483.73483656	Eh
Virial Ratio	2.00322638
Dispersion correction	-0.015445538	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.61070	-5.60033	-1.98962
y	-1.94110	1.23344	-0.70766
z	5.52106	-4.54201	0.97905
μ [Debye]			5.91640

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52193384	Eh
Final Single Point Energy	-1488.53737938
CPCM Dielectric	-0.03064803	Eh
Nuclear Repulsion	1586.00934565	Eh
Dispersion correction	-0.015445538	Eh

Report data

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