Phosmet_CONF51_gas

Title:	Phosmet_CONF51_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381213
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H12NO4PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
Phosmet_CONF51_gas
S	-0.990653	0.205846	-1.008728
S	-3.890594	1.683089	-1.454545
P	-2.945523	0.470541	-0.322188
O	1.819816	-2.427963	-1.038820
O	1.025545	1.028427	1.828320
O	-2.828771	0.808078	1.236159
O	-3.525865	-1.013052	-0.136301
N	1.079202	-0.767820	0.383546
C	3.341892	-0.890692	0.056027
C	3.100776	0.161338	0.922684
C	2.042215	-1.501191	-0.312850
C	1.638366	0.257897	1.143620
C	-0.326470	-0.969880	0.248531
C	4.619148	-1.225369	-0.338141
C	4.126673	0.927439	1.432693
C	5.663060	-0.456881	0.168185
C	5.420677	0.602352	1.037754
C	-2.391727	2.106298	1.634374
C	-3.907686	-1.744508	-1.295568
H	-0.506085	-1.990597	-0.077573
H	-0.817940	-0.799442	1.203705
H	4.799633	-2.048650	-1.015875
H	3.931136	1.748321	2.109148
H	6.681181	-0.683108	-0.118510
H	6.254640	1.180820	1.411829
H	-2.442190	2.129186	2.719586
H	-3.041196	2.879246	1.221543
H	-1.362611	2.287147	1.322633
H	-4.679720	-1.217441	-1.857452
H	-4.297655	-2.697813	-0.948991
H	-3.052486	-1.923324	-1.951444

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	C13	1.845040
S1	P3	2.088760
S2	P3	1.909362
P3	O6	1.598752
P3	O7	1.603870
O4	C11	1.198082
O5	C12	1.199200
O6	C18	1.426519
O7	C19	1.422925
N8	C13	1.426524
N8	C11	1.396494
N8	C12	1.393726
C9	C11	1.482545
C9	C14	1.377955
C9	C10	1.384196
C10	C12	1.482154
C10	C15	1.378218
C13	H21	1.087635
C13	H20	1.086494
C14	C16	1.391651
C14	H22	1.081522
C15	H23	1.081514
C15	C17	1.391440
C16	C17	1.391716
C16	H24	1.081639
C17	H25	1.081689
C18	H28	1.090398
C18	H26	1.086626
C18	H27	1.090728
C19	H30	1.086730
C19	H31	1.092481
C19	H29	1.090665

Total SCF energy

	Value	Units
Total Energy	-1920.00470900	Eh
Nuclear Repulsion	1887.11992402	Eh
Electronic Energy	-3807.12463302	Eh
One Electron Energy	-6392.95927345	Eh
Two Electron Energy	2585.83464043	Eh
Potential Energy	-3834.77695769	Eh
Kinetic Energy	1914.77224869	Eh
Virial Ratio	2.00273268
Dispersion correction	-0.014767243	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.33518	-2.42007	1.91511
y	-1.72328	1.23978	-0.48350
z	3.92673	-3.17306	0.75367
μ [Debye]			5.37362

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1920.004709	Eh
Final Single Point Energy	-1920.01947624
Nuclear Repulsion	1887.11992402	Eh
Dispersion correction	-0.014767243	Eh

Report data

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