Cadusafos_CONF966_gas

Title:	Cadusafos_CONF966_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387064
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H23O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
Cadusafos_CONF966_gas
S	1.599263	0.994302	-0.552959
S	-0.714313	-1.300620	-0.826942
P	-0.202728	0.372035	0.282441
O	-1.234825	1.470307	-0.278194
O	-0.187340	0.195957	1.752401
C	2.796349	0.180174	0.595033
C	-2.172765	-1.901826	0.140852
C	4.114375	0.944712	0.514036
C	-3.093319	-2.603679	-0.855806
C	2.962178	-1.287264	0.244181
C	-1.715195	-2.787499	1.285720
C	4.054580	2.369074	1.042816
C	-4.393526	-3.085129	-0.224191
C	-1.276516	2.766311	0.336755
C	-2.426036	3.537552	-0.264727
H	2.378181	0.281184	1.598068
H	-2.688663	-1.021492	0.531758
H	4.483416	0.934250	-0.515921
H	4.843770	0.373868	1.096735
H	-3.320740	-1.914712	-1.671634
H	-2.566056	-3.451237	-1.304208
H	3.669755	-1.754794	0.932198
H	3.342482	-1.410028	-0.770163
H	2.020880	-1.829799	0.316435
H	-1.031862	-2.253036	1.941390
H	-1.210214	-3.678667	0.910628
H	-2.566849	-3.109168	1.887531
H	5.042531	2.828852	1.026550
H	3.696455	2.389913	2.073020
H	3.388108	2.994646	0.449964
H	-5.062599	-3.485097	-0.985721
H	-4.917262	-2.268741	0.276070
H	-4.229505	-3.873852	0.509408
H	-0.328631	3.282530	0.160218
H	-1.401330	2.661279	1.416598
H	-3.377497	3.043382	-0.072900
H	-2.469575	4.532751	0.177519
H	-2.308636	3.651989	-1.341263

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	P3	2.081413
S1	C6	1.847621
S2	P3	2.071286
S2	C7	1.850718
P3	O5	1.480548
P3	O4	1.608023
O4	C14	1.435105
C6	H16	1.091397
C6	C10	1.517884
C6	C8	1.525867
C7	H17	1.092678
C7	C9	1.527529
C7	C11	1.518061
C8	H19	1.094266
C8	C12	1.520523
C8	H18	1.094126
C9	H20	1.091774
C9	H21	1.094269
C9	C13	1.523571
C10	H24	1.088856
C10	H23	1.090227
C10	H22	1.092070
C11	H25	1.087427
C11	H26	1.090816
C11	H27	1.091312
C12	H28	1.089820
C12	H29	1.090875
C12	H30	1.089495
C13	H32	1.091352
C13	H31	1.089753
C13	H33	1.089566
C14	H35	1.092095
C14	C15	1.509301
C14	H34	1.093679
C15	H38	1.088948
C15	H36	1.089165
C15	H37	1.089907

Total SCF energy

	Value	Units
Total Energy	-1683.30928455	Eh
Nuclear Repulsion	1545.09828589	Eh
Electronic Energy	-3228.40757044	Eh
One Electron Energy	-5387.60822454	Eh
Two Electron Energy	2159.20065410	Eh
Potential Energy	-3361.87633093	Eh
Kinetic Energy	1678.56704638	Eh
Virial Ratio	2.00282517
Dispersion correction	-0.016341783	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.73321	2.59171	-0.14150
y	-3.40087	3.54732	0.14645
z	5.57869	-5.65490	-0.07620
μ [Debye]			0.55268

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.30928455	Eh
Final Single Point Energy	-1683.32562633
Nuclear Repulsion	1545.09828589	Eh
Dispersion correction	-0.016341783	Eh

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