Isofenphos_CONF171_gas

Title:	Isofenphos_CONF171_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382932
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H24NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Isofenphos_CONF171_gas
S	2.394003	2.423290	0.636931
P	1.604510	0.912891	-0.254649
O	0.031565	1.060310	-0.691604
O	2.087080	0.616969	-1.750554
O	-2.885011	-1.709943	-0.766497
O	-0.653735	-1.698124	-0.742947
N	1.755883	-0.499891	0.574763
C	2.117732	-0.641179	1.981272
C	0.897012	-0.578789	2.890138
C	2.893448	-1.938208	2.165688
C	-0.965926	1.118125	0.230843
C	-1.867356	0.056509	0.346239
C	3.486917	0.482640	-2.011070
C	-2.923437	-2.960981	-1.481403
C	-1.134482	2.268325	0.991032
C	-2.935368	0.178728	1.235032
C	-1.707197	-1.192474	-0.445728
C	-2.184754	2.355273	1.887771
C	-3.085663	1.308565	2.016761
C	-2.733539	-2.716801	-2.966961
C	-4.264781	-3.589432	-1.161743
C	4.034669	1.729026	-2.667242
H	2.774292	0.196664	2.220679
H	1.211060	-1.265450	0.190784
H	0.391874	0.383008	2.800414
H	1.181298	-0.711393	3.935040
H	0.178497	-1.361100	2.636348
H	3.769681	-1.966748	1.518802
H	3.229180	-2.041625	3.197595
H	2.273746	-2.807817	1.934842
H	4.037325	0.261046	-1.091601
H	3.590590	-0.384504	-2.664653
H	-2.119940	-3.603383	-1.112141
H	-0.438775	3.086617	0.868576
H	-3.648730	-0.628547	1.323846
H	-2.302502	3.251251	2.482529
H	-3.910161	1.378126	2.712831
H	-3.511747	-2.060477	-3.358113
H	-1.762730	-2.274277	-3.182903
H	-2.792631	-3.663246	-3.505210
H	-5.089402	-2.966045	-1.509119
H	-4.385046	-3.753909	-0.090961
H	-4.345412	-4.556789	-1.657066
H	5.086110	1.582914	-2.917148
H	3.958667	2.584513	-1.997895
H	3.498295	1.958199	-3.587388

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	P2	1.923413
P2	O3	1.639152
P2	O4	1.599430
P2	N7	1.645233
O3	C11	1.359867
O4	C13	1.430195
O5	C14	1.441410
O5	C17	1.325863
O6	C17	1.205738
N7	C8	1.459166
N7	H24	1.015063
C8	H23	1.091040
C8	C10	1.522507
C8	C9	1.523183
C9	H26	1.090973
C9	H27	1.092101
C9	H25	1.090077
C10	H29	1.090066
C10	H30	1.092493
C10	H28	1.089523
C11	C15	1.388977
C11	C12	1.397469
C12	C16	1.394826
C12	C17	1.487555
C13	C22	1.511315
C13	H31	1.094293
C13	H32	1.090806
C14	H33	1.092997
C14	C21	1.515367
C14	C20	1.517421
C15	H34	1.081021
C15	C18	1.383753
C16	C19	1.382107
C16	H35	1.080956
C18	C19	1.387038
C18	H36	1.081840
C19	H37	1.081272
C20	H40	1.090395
C20	H39	1.088544
C20	H38	1.090582
C21	H41	1.090542
C21	H42	1.089996
C21	H43	1.089782
C22	H45	1.088880
C22	H44	1.090564
C22	H46	1.089443

Total SCF energy

	Value	Units
Total Energy	-1681.49059404	Eh
Nuclear Repulsion	2336.89479748	Eh
Electronic Energy	-4018.38539152	Eh
One Electron Energy	-6954.59803929	Eh
Two Electron Energy	2936.21264777	Eh
Potential Energy	-3357.39119789	Eh
Kinetic Energy	1675.90060385	Eh
Virial Ratio	2.00333551
Dispersion correction	-0.024950117	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.98430	-0.02126	-1.00556
y	-19.22192	17.80717	-1.41475
z	-0.18538	0.34669	0.16131
μ [Debye]			4.43082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1681.49059404	Eh
Final Single Point Energy	-1681.51554416
Nuclear Repulsion	2336.89479748	Eh
Dispersion correction	-0.024950117	Eh

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