Propetamphos_CONF117_water

Title:	Propetamphos_CONF117_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394687
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_CONF117_water
S	-3.061138	-0.447872	1.736423
P	-2.144622	0.166776	0.157233
O	-0.549356	0.492082	0.300554
O	3.903832	0.233663	-0.461061
O	-2.024358	-0.904730	-1.040324
O	3.160941	-1.744536	0.280023
N	-2.686865	1.593736	-0.432074
C	5.273891	-0.225158	-0.508365
C	-3.928700	2.249130	-0.039917
C	0.497535	-0.384198	0.407012
C	5.900012	-0.137330	0.869693
C	5.976551	0.656229	-1.517952
C	-5.146448	1.755328	-0.795831
C	1.656839	0.092687	-0.072439
C	2.947889	-0.594037	-0.044764
C	0.242284	-1.678259	1.090752
C	-3.208230	-1.550984	-1.517584
H	5.290141	-1.259331	-0.859146
H	-3.791643	3.318584	-0.199516
H	-4.065876	2.110132	1.031093
H	-2.308528	1.888537	-1.324690
H	5.896835	0.889903	1.237396
H	6.936640	-0.471091	0.818683
H	5.388749	-0.767137	1.597023
H	5.523146	0.574751	-2.506079
H	7.018286	0.348794	-1.605677
H	5.962211	1.703952	-1.213620
H	-5.034208	1.902754	-1.870716
H	-5.317448	0.693484	-0.612574
H	-6.036028	2.299111	-0.475144
H	1.653927	1.083780	-0.509050
H	-0.346520	-2.347115	0.460878
H	-0.322701	-1.513155	2.007636
H	1.167196	-2.184108	1.338364
H	-2.890263	-2.299644	-2.238444
H	-3.745552	-2.041954	-0.705453
H	-3.871596	-0.839723	-2.011143

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	1.926560
P2	O3	1.634392
P2	O5	1.611438
P2	N7	1.636314
O3	C10	1.369372
O4	C8	1.445620
O4	C15	1.331247
O5	C17	1.430725
O6	C15	1.214300
N7	C9	1.457903
N7	H21	1.013316
C8	C11	1.516175
C8	H18	1.092165
C8	C12	1.513222
C9	H19	1.089949
C9	H20	1.088669
C9	C13	1.515967
C10	C16	1.485681
C10	C14	1.342117
C11	H22	1.091065
C11	H24	1.089521
C11	H23	1.090228
C12	H26	1.089690
C12	H27	1.091122
C12	H25	1.090234
C13	H29	1.091026
C13	H28	1.090738
C13	H30	1.090822
C14	H31	1.083006
C14	C15	1.462589
C16	H33	1.089561
C16	H34	1.082893
C16	H32	1.091238
C17	H36	1.090561
C17	H35	1.086846
C17	H37	1.090664

Solvation input


CPCM Dielectric	-0.03021014Eh
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	-1488.51935151	Eh
Nuclear Repulsion	1566.12237612	Eh
Electronic Energy	-3054.64172763	Eh
One Electron Energy	-5157.81173890	Eh
Two Electron Energy	2103.17001126	Eh
Potential Energy	-2972.25537035	Eh
Kinetic Energy	1483.73601884	Eh
Virial Ratio	2.00322384
Dispersion correction	-0.016101747	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.75788	-9.46684	-0.70895
y	3.52830	-2.25583	1.27247
z	-7.78695	5.65913	-2.12782
μ [Debye]			6.55440

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51935151	Eh
Final Single Point Energy	-1488.53545326
CPCM Dielectric	-0.03021014	Eh
Nuclear Repulsion	1566.12237612	Eh
Dispersion correction	-0.016101747	Eh

Report data

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