Profenofos_CONF882_gas

Title:	Profenofos_CONF882_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395559
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_CONF882_gas
Br	4.231650	0.037244	1.573160
Cl	0.493609	-1.065661	-2.314277
S	-2.362854	-1.107105	0.004605
P	-2.435940	0.846479	-0.680013
O	-0.955450	1.234524	-1.218752
O	-2.460083	1.692024	0.677037
O	-3.465646	1.111359	-1.690982
C	-3.062874	-1.960379	-1.462435
C	-3.092609	-3.459643	-1.211471
C	-1.716482	-4.098532	-1.097386
C	0.195709	0.950555	-0.550593
C	-3.658165	1.780328	1.460944
C	0.990550	-0.108897	-0.975802
C	0.622512	1.735565	0.509144
C	-3.433032	2.804576	2.545826
C	2.194588	-0.386321	-0.347633
C	1.822051	1.468740	1.145758
C	2.599305	0.405056	0.715155
H	-2.446574	-1.726924	-2.329678
H	-4.061623	-1.566006	-1.635398
H	-3.686856	-3.672617	-0.319382
H	-3.634993	-3.907635	-2.048383
H	-1.157259	-3.712417	-0.245219
H	-1.800375	-5.178022	-0.975800
H	-1.120082	-3.909437	-1.990410
H	-4.494520	2.068572	0.820932
H	-3.883514	0.800019	1.888667
H	0.015716	2.570053	0.829996
H	-3.226497	3.787333	2.124337
H	-4.326779	2.885678	3.163883
H	-2.602964	2.522866	3.192530
H	2.798812	-1.213188	-0.693193
H	2.142417	2.091259	1.969129

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	1.880428
Cl2	C13	1.718681
S3	P4	2.071360
S3	C8	1.835841
P4	O7	1.467145
P4	O6	1.599098
P4	O5	1.622550
O5	C11	1.360971
O6	C12	1.434471
C8	C9	1.520414
C8	H19	1.089237
C8	H20	1.087633
C9	H21	1.092845
C9	H22	1.093297
C9	C10	1.521486
C10	H24	1.089550
C10	H25	1.090386
C10	H23	1.089956
C11	C14	1.386162
C11	C13	1.391048
C12	H26	1.091874
C12	C15	1.508886
C12	H27	1.093039
C13	C16	1.386098
C14	C17	1.383968
C14	H28	1.080517
C15	H29	1.089092
C15	H31	1.089311
C15	H30	1.089659
C16	H32	1.080836
C16	C18	1.385493
C17	C18	1.385989
C17	H33	1.080789

Total SCF energy

	Value	Units
Total Energy	-4428.04515272	Eh
Nuclear Repulsion	2259.29574241	Eh
Electronic Energy	-6687.34089513	Eh
One Electron Energy	-10630.10182702	Eh
Two Electron Energy	3942.76093189	Eh
Potential Energy	-8847.50893242	Eh
Kinetic Energy	4419.46377970	Eh
Virial Ratio	2.00194172
Dispersion correction	-0.017112048	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-67.23920	66.93366	-0.30554
y	-7.24877	6.90447	-0.34430
z	-7.40319	8.51979	1.11661
μ [Debye]			3.06991

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04515272	Eh
Final Single Point Energy	-4428.06226477
Nuclear Repulsion	2259.29574241	Eh
Dispersion correction	-0.017112048	Eh

Report data

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