Propetamphos_CONF468_water

Title:	Propetamphos_CONF468_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394535
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_CONF468_water
S	-2.224805	0.553267	1.879413
P	-2.352817	-0.215378	0.116674
O	-1.113765	-1.226858	-0.260607
O	2.975477	-0.034224	0.074362
O	-3.546579	-1.253993	-0.133728
O	2.532771	1.247676	-1.702036
N	-2.532751	0.849437	-1.108669
C	4.350583	0.419916	0.146449
C	-2.500425	2.302335	-1.000481
C	0.205066	-0.912823	-0.003670
C	5.201713	-0.333313	-0.855553
C	4.795794	0.181642	1.572547
C	-1.172614	2.910869	-1.405869
C	0.806975	-0.080340	-0.863254
C	2.180681	0.433581	-0.870764
C	0.712819	-1.625505	1.193697
C	-3.645020	-2.454374	0.638364
H	4.378424	1.490487	-0.066360
H	-2.742177	2.570746	0.026528
H	-3.302503	2.701593	-1.622966
H	-2.435576	0.483799	-2.048822
H	4.884775	-0.160411	-1.883283
H	5.179739	-1.406533	-0.660853
H	6.236420	0.000147	-0.771532
H	4.773594	-0.878936	1.828313
H	4.173970	0.725080	2.284206
H	5.820636	0.531935	1.693681
H	-1.232936	3.999012	-1.363290
H	-0.368799	2.590619	-0.742062
H	-0.903543	2.633249	-2.426271
H	0.218363	0.294938	-1.690669
H	1.772069	-1.486807	1.366069
H	0.513348	-2.693757	1.089029
H	0.164860	-1.284508	2.075064
H	-3.470378	-2.264217	1.698502
H	-4.656913	-2.830529	0.511137
H	-2.939060	-3.205642	0.285235

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	1.927291
P2	O3	1.643375
P2	O5	1.602027
P2	N7	1.633301
O3	C10	1.379837
O4	C8	1.449950
O4	C15	1.320532
O5	C17	1.430640
O6	C15	1.215620
N7	C9	1.457279
N7	H21	1.013421
C8	C12	1.512859
C8	H18	1.091872
C8	C11	1.515185
C9	H19	1.088685
C9	C13	1.515828
C9	H20	1.090974
C10	C14	1.339480
C10	C16	1.483043
C11	H24	1.090355
C11	H23	1.090959
C11	H22	1.089300
C12	H27	1.089807
C12	H26	1.090160
C12	H25	1.091208
C13	H30	1.091188
C13	H28	1.090645
C13	H29	1.090559
C14	C15	1.466710
C14	H31	1.082549
C16	H32	1.082109
C16	H33	1.091745
C16	H34	1.092404
C17	H37	1.089717
C17	H35	1.091124
C17	H36	1.087017

Solvation input


CPCM Dielectric	-0.03088140Eh
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	-1488.51839336	Eh
Nuclear Repulsion	1622.60993927	Eh
Electronic Energy	-3111.12833263	Eh
One Electron Energy	-5270.62064392	Eh
Two Electron Energy	2159.49231129	Eh
Potential Energy	-2972.25469882	Eh
Kinetic Energy	1483.73630546	Eh
Virial Ratio	2.00322300
Dispersion correction	-0.017932277	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.41866	-18.09588	0.32278
y	0.92976	-2.23597	-1.30620
z	-0.47057	0.20425	-0.26632
μ [Debye]			3.48632

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51839336	Eh
Final Single Point Energy	-1488.53632564
CPCM Dielectric	-0.0308814	Eh
Nuclear Repulsion	1622.60993927	Eh
Dispersion correction	-0.017932277	Eh

Report data

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