Prothiofos_CONF371_gas

Title:	Prothiofos_CONF371_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394370
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H15Cl2O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Prothiofos_CONF371_gas
Cl	-1.673087	-1.623054	-1.980870
Cl	-5.398492	1.408385	0.410126
S	2.982732	-0.751358	-0.683651
S	1.262918	-0.290094	2.251979
P	1.496480	0.194611	0.414358
O	0.207334	0.016821	-0.557230
O	1.807124	1.739839	0.111244
C	3.400266	-2.217845	0.325017
C	2.744591	-3.500295	-0.157227
C	1.229126	-3.502343	-0.054295
C	-1.073047	0.370926	-0.267783
C	2.879207	2.401672	0.794650
C	-2.081777	-0.342731	-0.909762
C	-1.418782	1.407014	0.587394
C	2.913132	3.840339	0.340732
C	-3.413735	-0.023482	-0.707832
C	-2.748693	1.726428	0.801444
C	-3.739569	1.010531	0.152784
H	3.144087	-1.996716	1.362755
H	4.486816	-2.286666	0.262616
H	3.050817	-3.702685	-1.186153
H	3.158770	-4.311880	0.448738
H	0.826347	-4.476402	-0.330397
H	0.895988	-3.277285	0.959291
H	0.781784	-2.767835	-0.722488
H	2.720241	2.331120	1.873923
H	3.822308	1.898127	0.562104
H	-0.654836	1.982400	1.089447
H	3.725625	4.361454	0.846882
H	3.081457	3.915901	-0.733020
H	1.983400	4.355503	0.581036
H	-4.184664	-0.583215	-1.217628
H	-3.006927	2.534669	1.470360

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C13	1.718583
Cl2	C18	1.725265
S3	C8	1.828204
S3	P5	2.075916
S4	P5	1.914769
P5	O7	1.605026
P5	O6	1.624035
O6	C11	1.359612
O7	C12	1.433328
C8	H19	1.091525
C8	H20	1.090514
C8	C9	1.518930
C9	H21	1.092440
C9	H22	1.094261
C9	C10	1.518958
C10	H24	1.090408
C10	H23	1.089612
C10	H25	1.089082
C11	C14	1.387205
C11	C13	1.392472
C12	H26	1.093196
C12	C15	1.508958
C12	H27	1.094109
C13	C16	1.384488
C14	C17	1.384379
C14	H28	1.080157
C15	H31	1.089744
C15	H30	1.089489
C15	H29	1.089905
C16	H32	1.080520
C16	C18	1.384200
C17	H33	1.080457
C17	C18	1.383873

Total SCF energy

	Value	Units
Total Energy	-2636.99253129	Eh
Nuclear Repulsion	2117.29215518	Eh
Electronic Energy	-4754.28468647	Eh
One Electron Energy	-7846.17920859	Eh
Two Electron Energy	3091.89452211	Eh
Potential Energy	-5268.04180186	Eh
Kinetic Energy	2631.04927057	Eh
Virial Ratio	2.00225889
Dispersion correction	-0.017758128	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.25944	-30.08473	1.17471
y	-1.88413	2.23042	0.34629
z	6.12845	-6.06193	0.06652
μ [Debye]			3.11750

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99253129	Eh
Final Single Point Energy	-2637.01028942
Nuclear Repulsion	2117.29215518	Eh
Dispersion correction	-0.017758128	Eh

Report data

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