Profenofos_CONF178_gas

Title:	Profenofos_CONF178_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395735
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H15BrClO3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Profenofos_CONF178_gas
Br	4.475121	-0.420751	1.100815
Cl	0.656276	0.101753	-2.823214
S	-2.273253	-1.139888	0.854005
P	-2.489202	0.676611	-0.128043
O	-1.043148	1.107872	-0.716436
O	-2.603313	1.703190	1.091746
O	-3.529258	0.706920	-1.164142
C	-2.859939	-2.283746	-0.447462
C	-1.853300	-2.508355	-1.560935
C	-2.339541	-3.567214	-2.541355
C	0.182008	0.756651	-0.253022
C	-3.845333	1.836667	1.803186
C	1.104732	0.266610	-1.172763
C	0.559963	0.901185	1.073091
C	-4.749036	2.861169	1.157479
C	2.384756	-0.081873	-0.774594
C	1.834884	0.549451	1.483629
C	2.740139	0.057788	0.556947
H	-3.808576	-1.911008	-0.831932
H	-3.061296	-3.211563	0.091645
H	-1.683645	-1.571246	-2.093204
H	-0.893488	-2.802400	-1.131381
H	-2.483695	-4.531812	-2.052016
H	-3.287978	-3.280684	-2.997248
H	-1.619209	-3.711248	-3.345836
H	-4.342846	0.865390	1.881020
H	-3.567343	2.138912	2.812574
H	-0.139460	1.303315	1.792809
H	-4.254770	3.828849	1.079792
H	-5.057193	2.547344	0.161850
H	-5.644572	2.990186	1.766118
H	3.085530	-0.459475	-1.505666
H	2.112259	0.665320	2.521746

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Br1	C18	1.880147
Cl2	C13	1.718220
S3	C8	1.829324
S3	P4	2.076228
P4	O7	1.468379
P4	O6	1.598365
P4	O5	1.619650
O5	C11	1.356140
O6	C12	1.437559
C8	H19	1.089341
C8	H20	1.091799
C8	C9	1.517759
C9	H22	1.091887
C9	H21	1.090993
C9	C10	1.522772
C10	H23	1.091184
C10	H24	1.090629
C10	H25	1.089410
C11	C14	1.386476
C11	C13	1.391935
C12	H26	1.094055
C12	C15	1.511033
C12	H27	1.089722
C13	C16	1.385078
C14	C17	1.384804
C14	H28	1.081155
C15	H31	1.090446
C15	H29	1.089375
C15	H30	1.088450
C16	C18	1.385209
C16	H32	1.080802
C17	H33	1.080763
C17	C18	1.385626

Total SCF energy

	Value	Units
Total Energy	-4428.04526842	Eh
Nuclear Repulsion	2249.86769971	Eh
Electronic Energy	-6677.91296813	Eh
One Electron Energy	-10611.26148987	Eh
Two Electron Energy	3933.34852174	Eh
Potential Energy	-8847.50262777	Eh
Kinetic Energy	4419.45735935	Eh
Virial Ratio	2.00194320
Dispersion correction	-0.017521822	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-72.74577	72.38001	-0.36576
y	-3.37208	2.97893	-0.39315
z	-8.01127	9.09477	1.08351
μ [Debye]			3.07372

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04526842	Eh
Final Single Point Energy	-4428.06279024
Nuclear Repulsion	2249.86769971	Eh
Dispersion correction	-0.017521822	Eh

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