Propetamphos_CONF278_water

Title:	Propetamphos_CONF278_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394599
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_CONF278_water
S	-1.904324	-0.162659	2.308936
P	-2.098364	0.050760	0.407612
O	-0.862879	0.822292	-0.353898
O	3.239825	-0.097980	-0.235278
O	-2.086345	-1.281488	-0.487606
O	2.690571	-2.100270	0.595750
N	-3.415540	0.903775	-0.040339
C	4.653289	-0.410507	-0.246464
C	-3.765795	1.254836	-1.414389
C	0.467854	0.550540	-0.374665
C	5.244493	-0.215076	1.135427
C	5.271963	0.511313	-1.274519
C	-3.372352	2.669094	-1.793544
C	0.969396	-0.587612	0.136990
C	2.369326	-0.999482	0.187125
C	1.207320	1.675276	-1.024456
C	-2.973966	-2.357775	-0.170398
H	4.782754	-1.447294	-0.564123
H	-4.842546	1.124605	-1.527419
H	-3.301430	0.536218	-2.088918
H	-3.824203	1.486462	0.677690
H	6.313173	-0.428840	1.104300
H	4.799222	-0.880513	1.874239
H	5.118842	0.814319	1.474518
H	4.839902	0.355905	-2.263406
H	6.340938	0.311980	-1.345282
H	5.145241	1.559733	-0.999946
H	-3.829401	3.397223	-1.121929
H	-2.292005	2.810253	-1.763536
H	-3.712632	2.892630	-2.805138
H	0.309078	-1.324953	0.571288
H	0.505303	2.391429	-1.446338
H	1.854944	1.323602	-1.824537
H	1.831390	2.202744	-0.302966
H	-4.013215	-2.075121	-0.341211
H	-2.715279	-3.182542	-0.829516
H	-2.851244	-2.676427	0.865426

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	1.923079
P2	O3	1.643649
P2	O5	1.605131
P2	N7	1.631946
O3	C10	1.358356
O4	C15	1.322459
O4	C8	1.447646
O5	C17	1.430694
O6	C15	1.217336
N7	C9	1.460800
N7	H21	1.010987
C8	H18	1.092060
C8	C11	1.515697
C8	C12	1.513079
C9	C13	1.516140
C9	H19	1.090472
C9	H20	1.089512
C10	C16	1.494680
C10	C14	1.344889
C11	H22	1.090294
C11	H23	1.089457
C11	H24	1.091066
C12	H26	1.089701
C12	H25	1.090287
C12	H27	1.091161
C13	H29	1.089943
C13	H30	1.090450
C13	H28	1.090932
C14	C15	1.460121
C14	H31	1.080882
C16	H34	1.090061
C16	H32	1.087974
C16	H33	1.087760
C17	H37	1.090656
C17	H36	1.087012
C17	H35	1.090463

Solvation input


CPCM Dielectric	-0.03488153Eh
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	-1488.52102294	Eh
Nuclear Repulsion	1604.02478722	Eh
Electronic Energy	-3092.54581016	Eh
One Electron Energy	-5233.69865272	Eh
Two Electron Energy	2141.15284255	Eh
Potential Energy	-2972.25539509	Eh
Kinetic Energy	1483.73437215	Eh
Virial Ratio	2.00322608
Dispersion correction	-0.017169398	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.42897	-12.64031	-1.21133
y	8.49248	-6.66747	1.82501
z	-12.79077	10.39779	-2.39298
μ [Debye]			8.24591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52102294	Eh
Final Single Point Energy	-1488.53819234
CPCM Dielectric	-0.03488153	Eh
Nuclear Repulsion	1604.02478722	Eh
Dispersion correction	-0.017169398	Eh

Report data

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