Propetamphos_CONF132_water

Title:	Propetamphos_CONF132_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394675
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_CONF132_water
S	-2.875561	-2.145509	-0.177836
P	-2.213000	-0.336480	-0.181112
O	-1.101078	0.026336	0.958721
O	3.307598	0.641977	-0.116231
O	-1.351872	0.093089	-1.467845
O	3.043762	-1.243477	1.060432
N	-3.368042	0.801452	0.024133
C	4.742369	0.466818	-0.200765
C	-3.112473	2.234430	0.153583
C	0.152661	-0.536125	1.064780
C	5.327011	1.850554	-0.380966
C	5.083446	-0.461680	-1.348728
C	-3.093438	2.717997	1.590395
C	1.159296	0.121501	0.476451
C	2.573485	-0.262390	0.523555
C	0.164447	-1.761611	1.899246
C	-1.892942	-0.086605	-2.778357
H	5.102425	0.044326	0.739432
H	-3.885270	2.762651	-0.405890
H	-2.169220	2.467480	-0.339684
H	-4.237612	0.476988	0.424574
H	5.071187	2.505291	0.452230
H	4.985458	2.315033	-1.307289
H	6.413739	1.780381	-0.423899
H	6.166037	-0.572755	-1.415089
H	4.730107	-0.059488	-2.299351
H	4.659682	-1.456531	-1.214070
H	-4.036561	2.496086	2.092511
H	-2.287584	2.258564	2.162365
H	-2.951460	3.799177	1.618894
H	0.929069	1.028643	-0.067469
H	-0.327497	-1.555696	2.851650
H	1.163803	-2.130111	2.092591
H	-0.412993	-2.547919	1.408357
H	-1.098556	0.149057	-3.481698
H	-2.214840	-1.116839	-2.935692
H	-2.734359	0.584590	-2.951599

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	1.926547
P2	O3	1.633164
P2	O5	1.606783
P2	N7	1.634361
O3	C10	1.378213
O4	C8	1.447893
O4	C15	1.328957
O5	C17	1.429157
O6	C15	1.213231
N7	C9	1.461335
N7	H21	1.010832
C8	H18	1.091838
C8	C11	1.512945
C8	C12	1.515342
C9	C13	1.516123
C9	H20	1.089656
C9	H19	1.090524
C10	C16	1.482663
C10	C14	1.338625
C11	H24	1.089837
C11	H23	1.091088
C11	H22	1.090111
C12	H25	1.090296
C12	H26	1.091005
C12	H27	1.089696
C13	H30	1.090835
C13	H28	1.091259
C13	H29	1.089784
C14	H31	1.082479
C14	C15	1.466125
C16	H32	1.091551
C16	H33	1.082537
C16	H34	1.092103
C17	H37	1.090183
C17	H36	1.090759
C17	H35	1.086864

Solvation input


CPCM Dielectric	-0.02897443Eh
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	-1488.52181808	Eh
Nuclear Repulsion	1593.38288421	Eh
Electronic Energy	-3081.90470229	Eh
One Electron Energy	-5212.46917730	Eh
Two Electron Energy	2130.56447501	Eh
Potential Energy	-2972.25654831	Eh
Kinetic Energy	1483.73473023	Eh
Virial Ratio	2.00322638
Dispersion correction	-0.016328421	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.11918	-14.55645	-0.43728
y	13.46602	-10.87022	2.59580
z	-2.95626	2.11651	-0.83975
μ [Debye]			7.02316

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52181808	Eh
Final Single Point Energy	-1488.5381465
CPCM Dielectric	-0.02897443	Eh
Nuclear Repulsion	1593.38288421	Eh
Dispersion correction	-0.016328421	Eh

Report data

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