Phosmet_CONF40_gas

Title:	Phosmet_CONF40_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381216
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_CONF40_gas
S	-1.671299	-1.586214	-0.540997
S	-3.146606	0.818641	-2.267553
P	-1.998722	0.449985	-0.784990
O	1.519379	-2.709078	-0.462837
O	0.321292	0.773760	2.228012
O	-0.503025	1.024733	-0.826085
O	-2.482835	1.005427	0.645477
N	0.605104	-1.119104	0.930270
C	2.728570	-0.706449	0.179424
C	2.358824	0.348227	0.994436
C	1.600625	-1.667420	0.122915
C	0.983065	0.102904	1.487719
C	-0.708564	-1.662530	1.021739
C	3.967846	-0.753699	-0.422432
C	3.210396	1.402101	1.247157
C	4.834627	0.307779	-0.180327
C	4.462770	1.367953	0.641621
C	-0.279845	2.426947	-0.955692
C	-3.837795	0.845421	1.041642
H	-0.665417	-2.727452	1.248607
H	-1.242725	-1.153958	1.820458
H	4.251344	-1.581214	-1.058549
H	2.914753	2.219191	1.891375
H	5.815561	0.310937	-0.636463
H	5.161426	2.176184	0.811679
H	-0.870021	2.843439	-1.773159
H	0.777164	2.554735	-1.175958
H	-0.519038	2.945061	-0.027782
H	-4.514011	1.338795	0.342850
H	-3.931669	1.298143	2.025396
H	-4.109509	-0.210709	1.106493

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	1.837070
S1	P3	2.076739
S2	P3	1.910900
P3	O6	1.602852
P3	O7	1.609073
O4	C11	1.197814
O5	C12	1.198343
O6	C18	1.425767
O7	C19	1.420727
N8	C11	1.394107
N8	C12	1.395316
N8	C13	1.424571
C9	C11	1.482875
C9	C14	1.378502
C9	C10	1.383220
C10	C15	1.378294
C10	C12	1.481966
C13	H21	1.087164
C13	H20	1.089674
C14	C16	1.391639
C14	H22	1.081572
C15	H23	1.081692
C15	C17	1.391503
C16	C17	1.392065
C16	H24	1.081805
C17	H25	1.081794
C18	H28	1.089345
C18	H26	1.090883
C18	H27	1.087251
C19	H30	1.086987
C19	H29	1.090411
C19	H31	1.092449

Total SCF energy

	Value	Units
Total Energy	-1920.00226807	Eh
Nuclear Repulsion	1985.45447726	Eh
Electronic Energy	-3905.45674533	Eh
One Electron Energy	-6589.89375999	Eh
Two Electron Energy	2684.43701466	Eh
Potential Energy	-3834.78726663	Eh
Kinetic Energy	1914.78499856	Eh
Virial Ratio	2.00272473
Dispersion correction	-0.017460703	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.49788	-3.11822	1.37966
y	8.70156	-7.85277	0.84879
z	5.40300	-4.25100	1.15200
μ [Debye]			5.05237

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1920.00226807	Eh
Final Single Point Energy	-1920.01972877
Nuclear Repulsion	1985.45447726	Eh
Dispersion correction	-0.017460703	Eh

Report data

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