Propetamphos_CONF304_water

Title:	Propetamphos_CONF304_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394587
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_CONF304_water
S	-1.426358	1.490258	1.253927
P	-2.142958	0.013370	0.249822
O	-1.064288	-1.135695	-0.189715
O	3.303361	-0.160615	0.744045
O	-3.164955	-0.935482	1.042848
O	3.006641	-0.344202	-1.467895
N	-2.880935	0.398466	-1.160465
C	4.706178	0.161987	0.601387
C	-3.692957	1.591479	-1.373465
C	0.153041	-0.863657	-0.772034
C	5.519304	-1.104698	0.427688
C	5.088145	0.926361	1.850233
C	-3.630215	2.029869	-2.821510
C	1.182072	-0.661586	0.058809
C	2.564415	-0.381018	-0.338737
C	0.105694	-0.882265	-2.254362
C	-2.862240	-1.427674	2.350755
H	4.832210	0.807699	-0.270283
H	-3.310673	2.379882	-0.726028
H	-4.730349	1.411772	-1.080061
H	-3.110803	-0.381567	-1.767033
H	6.575390	-0.847056	0.344026
H	5.244009	-1.652683	-0.472988
H	5.403644	-1.767696	1.286389
H	4.488848	1.829563	1.965974
H	6.133037	1.228981	1.784960
H	4.972744	0.314551	2.746225
H	-4.248196	2.915062	-2.971386
H	-2.609488	2.273674	-3.116198
H	-4.001555	1.250977	-3.489465
H	0.988342	-0.692333	1.123002
H	1.088008	-0.828834	-2.705854
H	-0.488460	-0.041774	-2.618711
H	-0.389629	-1.793014	-2.594729
H	-2.499857	-0.630200	3.000104
H	-3.785813	-1.827170	2.761096
H	-2.117535	-2.222393	2.306617

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	1.924303
P2	N7	1.637626
P2	O5	1.604272
P2	O3	1.636176
O3	C10	1.376586
O4	C15	1.329299
O4	C8	1.446485
O5	C17	1.429864
O6	C15	1.213226
N7	C9	1.458776
N7	H21	1.014503
C8	H18	1.092079
C8	C12	1.513203
C8	C11	1.515202
C9	H19	1.089447
C9	H20	1.092961
C9	C13	1.514251
C10	C14	1.337923
C10	C16	1.483201
C11	H22	1.090274
C11	H24	1.091014
C11	H23	1.089629
C12	H26	1.089788
C12	H27	1.091069
C12	H25	1.090104
C13	H29	1.090030
C13	H28	1.089922
C13	H30	1.091206
C14	C15	1.465481
C14	H31	1.082120
C16	H34	1.091173
C16	H32	1.082424
C16	H33	1.091876
C17	H35	1.090385
C17	H36	1.086722
C17	H37	1.090005

Solvation input


CPCM Dielectric	-0.02993056Eh
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	-1488.51985189	Eh
Nuclear Repulsion	1587.14752012	Eh
Electronic Energy	-3075.66737201	Eh
One Electron Energy	-5200.11285845	Eh
Two Electron Energy	2124.44548644	Eh
Potential Energy	-2972.26974873	Eh
Kinetic Energy	1483.74989684	Eh
Virial Ratio	2.00321480
Dispersion correction	-0.015995049	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.94482	-11.03707	-1.09225
y	1.08664	-1.98528	-0.89863
z	-4.60413	4.24885	-0.35527
μ [Debye]			3.70682

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51985189	Eh
Final Single Point Energy	-1488.53584694
CPCM Dielectric	-0.02993056	Eh
Nuclear Repulsion	1587.14752012	Eh
Dispersion correction	-0.015995049	Eh

Report data

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