Propetamphos_CONF242_water

Title:	Propetamphos_CONF242_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394616
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_CONF242_water
S	-1.244742	2.525293	-0.632984
P	-1.908560	0.744552	-0.330242
O	-1.146537	-0.463750	-1.138084
O	3.110931	0.078612	0.651444
O	-1.722158	0.159221	1.149595
O	2.953747	-1.657220	-0.757226
N	-3.473220	0.541727	-0.777536
C	4.511152	-0.170183	0.904352
C	-4.144476	-0.739703	-1.012271
C	0.143678	-0.878367	-1.072393
C	4.671288	-1.256858	1.950154
C	5.097053	1.149740	1.358085
C	-4.105886	-1.687798	0.168555
C	1.053754	-0.282128	-0.282859
C	2.442663	-0.716863	-0.182819
C	0.366625	-2.040157	-1.982676
C	-2.057017	0.945897	2.295204
H	4.990779	-0.477494	-0.027644
H	-3.740695	-1.233614	-1.899733
H	-5.180474	-0.492384	-1.237973
H	-3.813773	1.294900	-1.358926
H	5.731713	-1.414080	2.148764
H	4.253738	-2.209634	1.626232
H	4.194214	-0.970966	2.888868
H	6.164346	1.029659	1.541368
H	4.635455	1.493717	2.284988
H	4.976316	1.924829	0.600918
H	-4.477766	-1.211438	1.075765
H	-4.744985	-2.543924	-0.045870
H	-3.107050	-2.075617	0.363767
H	0.787259	0.573348	0.321680
H	0.621601	-2.936584	-1.417938
H	1.181648	-1.848466	-2.677954
H	-0.532760	-2.247768	-2.557892
H	-1.591890	0.467539	3.152868
H	-1.673429	1.962533	2.203516
H	-3.136290	0.979648	2.441828

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	1.924408
P2	O5	1.602272
P2	N7	1.639930
P2	O3	1.641122
O3	C10	1.356789
O4	C8	1.444465
O4	C15	1.332425
O5	C17	1.429479
O6	C15	1.214669
N7	H21	1.010574
N7	C9	1.465520
C8	H18	1.092291
C8	C12	1.513721
C8	C11	1.516644
C9	C13	1.514834
C9	H20	1.088761
C9	H19	1.092967
C10	C16	1.492674
C10	C14	1.344285
C11	H22	1.090260
C11	H24	1.091109
C11	H23	1.089521
C12	H25	1.089553
C12	H26	1.091120
C12	H27	1.090249
C13	H30	1.089121
C13	H28	1.090066
C13	H29	1.089668
C14	H31	1.080891
C14	C15	1.458791
C16	H33	1.088310
C16	H32	1.089735
C16	H34	1.087598
C17	H36	1.090456
C17	H35	1.086626
C17	H37	1.089710

Solvation input


CPCM Dielectric	-0.03025728Eh
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	-1488.52088298	Eh
Nuclear Repulsion	1609.85058288	Eh
Electronic Energy	-3098.37146586	Eh
One Electron Energy	-5245.54209844	Eh
Two Electron Energy	2147.17063259	Eh
Potential Energy	-2972.26173587	Eh
Kinetic Energy	1483.74085290	Eh
Virial Ratio	2.00322161
Dispersion correction	-0.016785217	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.65461	-8.52774	-1.87313
y	-10.29401	9.62674	-0.66728
z	9.64015	-8.82458	0.81558
μ [Debye]			5.46283

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52088298	Eh
Final Single Point Energy	-1488.53766819
CPCM Dielectric	-0.03025728	Eh
Nuclear Repulsion	1609.85058288	Eh
Dispersion correction	-0.016785217	Eh

Report data

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