Profenofos_CONF359_gas

Title:	Profenofos_CONF359_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395701
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_CONF359_gas
Br	3.924336	-1.780397	0.194021
Cl	-0.106019	1.562305	1.895729
S	-2.830800	-0.703971	0.806493
P	-2.638154	0.356211	-0.976537
O	-1.228156	1.159838	-0.767477
O	-3.644152	1.575818	-0.926509
O	-2.731213	-0.458587	-2.195653
C	-3.169452	-2.387997	0.164911
C	-1.935458	-3.132565	-0.313535
C	-0.854510	-3.291509	0.742256
C	-0.071981	0.469824	-0.565844
C	-3.774442	2.456711	0.200682
C	0.577840	0.585047	0.658190
C	0.480305	-0.324404	-1.558904
C	-5.133326	2.287005	0.836153
C	1.771132	-0.080085	0.889889
C	1.669915	-0.997805	-1.337622
C	2.307962	-0.870860	-0.113815
H	-3.922297	-2.319421	-0.617681
H	-3.624362	-2.894135	1.018697
H	-2.274121	-4.118115	-0.647744
H	-1.535952	-2.636070	-1.198276
H	-0.021292	-3.878606	0.357369
H	-0.456025	-2.326236	1.055180
H	-1.234026	-3.799893	1.630581
H	-2.981198	2.284711	0.933154
H	-3.640032	3.468109	-0.183542
H	-0.024246	-0.410417	-2.511593
H	-5.251561	1.286021	1.249120
H	-5.248456	3.004021	1.649408
H	-5.931436	2.463841	0.116249
H	2.262032	0.020267	1.847728
H	2.090616	-1.613053	-2.120333

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	1.880076
Cl2	C13	1.718778
S3	C8	1.833646
S3	P4	2.083337
P4	O7	1.469285
P4	O6	1.581764
P4	O5	1.636343
O5	C11	1.361439
O6	C12	1.436491
C8	C9	1.518563
C8	H20	1.091819
C8	H19	1.088085
C9	H22	1.090357
C9	H21	1.094393
C9	C10	1.519344
C10	H23	1.089529
C10	H24	1.090167
C10	H25	1.091608
C11	C13	1.390612
C11	C14	1.386357
C12	C15	1.509698
C12	H26	1.093314
C12	H27	1.090239
C13	C16	1.385652
C14	H28	1.081474
C14	C17	1.384777
C15	H29	1.089261
C15	H30	1.090298
C15	H31	1.089271
C16	H32	1.080976
C16	C18	1.385977
C17	C18	1.385974
C17	H33	1.080813

Total SCF energy

	Value	Units
Total Energy	-4428.04571048	Eh
Nuclear Repulsion	2312.99322408	Eh
Electronic Energy	-6741.03893457	Eh
One Electron Energy	-10737.44601080	Eh
Two Electron Energy	3996.40707623	Eh
Potential Energy	-8847.50852416	Eh
Kinetic Energy	4419.46281368	Eh
Virial Ratio	2.00194207
Dispersion correction	-0.019878907	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-63.01169	62.69326	-0.31844
y	4.35151	-4.39158	-0.04007
z	-1.23098	2.02034	0.78936
μ [Debye]			2.16591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04571048	Eh
Final Single Point Energy	-4428.06558939
Nuclear Repulsion	2312.99322408	Eh
Dispersion correction	-0.019878907	Eh

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